RESEARCH METHODOLOGIES AND PRACTICAL APPLICATIONS OF CHEMISTRY Innovations in Physical Chemistry: Monograph Series RESEARCH METHODOLOGIES AND PRACTICAL APPLICATIONS OF CHEMISTRY Edited by Lionello Pogliani, PhD A K Haghi, PhD Nazmul Islam, PhD Apple Academic Press Inc 3333 Mistwell Crescent Oakville, ON L6L 0A2 Canada USA Apple Academic Press Inc 1265 Goldenrod Circle NE Palm Bay, Florida 32905 USA © 2020 by Apple Academic Press, Inc Exclusive worldwide distribution by CRC Press, a member of Taylor & Francis Group No claim to original U.S Government works International Standard Book Number-13: 978-1-77188-784-7 (Hardcover) International Standard Book Number-13: 978-0-42902-346-0 (eBook) All rights reserved No part of this work may be reprinted or reproduced or utilized in any form or by any electric, mechanical or other means, now known or hereafter invented, including photocopying and recording, or in any information storage or retrieval system, without permission in writing from the publisher or its distributor, except in the case of brief excerpts or quotations for use in reviews or critical articles This book contains information obtained from authentic and highly regarded sources Reprinted material is quoted with permission and sources are indicated Copyright for individual articles remains with the authors as indicated A wide variety of references are listed Reasonable efforts have been made to publish reliable data and information, but the authors, editors, and the publisher cannot assume responsibility for the validity of all materials or the consequences of their use The authors, editors, and the publisher have attempted to trace the copyright holders of all material reproduced in this publication and apologize to copyright holders if permission to publish in this form has not been obtained If any copyright material has not been acknowledged, please write and let us know so we may rectify in any future reprint Trademark Notice: Registered trademark of products or corporate names are used only for explanation and identification without intent to infringe Library and Archives Canada Cataloguing in Publication Title: Research methodologies and practical applications of chemistry / edited by Lionello Pogliani, PhD, A.K Haghi, PhD, Nazmul Islam, PhD Names: Pogliani, Lionello, editor | Haghi, A K., editor | Islam, Nazmul, editor Series: Innovations in physical chemistry Description: Series statement: Innovations in physical chemistry | Includes bibliographical references and index Identifiers: Canadiana (print) 20190130725 | Canadiana (ebook) 20190130768 | ISBN 9781771887847 (hardcover) | ISBN 9780429023460 (ebook) Subjects: LCSH: Chemistry, Technical Classification: LCC TP145 R47 2019 | DDC 660—dc23 CIP data on file with US Library of C ongress Apple Academic Press also publishes its books in a variety of electronic formats Some content that appears in print may not be available in electronic format For information about Apple Academic Press products, visit our website at www.appleacademicpress.com and the CRC Press website at www.crcpress.com ABOUT THE EDITORS Lionello Pogliani, PhD University of Valencia-Burjassot, Spain E-mail: lionello.pogliani@uv.es Lionello Pogliani, PhD, is a retired professor of physical chemistry He received his postdoctoral training at the Department of Molecular Biology of the C E A (Centre d’Etudes Atomiques) of Saclay, France, at the Physical Chemistry Institute of the Technical and Free University of Berlin, and at the Pharmaceutical Department of the University of California, San Francisco, USA He spent his sabbatical years at the Technical University of Lisbon, Portugal, and at the University of Valencia, Spain He has contributed more than 200 papers in the experimental, theoretical, and didactical fields of physical chemistry, including chapters in specialized books and a book on numbers 0, 1, 2, and A work of his has been awarded with the GM Neural Trauma Research Award He is a member of the International Academy of Mathematical Chemistry and he is on the editorial board of many international journals He is presently a parttime teammate at the Physical Chemistry Department of the University of Valencia, Spain A K Haghi, PhD Professor Emeritus of Engineering Sciences, Former Editor-in-Chief, International Journal of Chemoinformatics and Chemical Engineering and Polymers Research Journal; Member, Canadian Research and Development Center of Sciences and Cultures (CRDCSC), Canada A K Haghi, PhD, is the author and editor of 165 books, as well as 1000 published papers in various journals and conference proceedings Dr Haghi has received several grants, consulted for a number of major corporations, and is a frequent speaker to national and international audiences Since 1983, he served as professor at several universities He was formerly the editor-in-chief of the International Journal of Chemoinformatics and Chemical Engineering and Polymers Research Journal and on the vi About the Editors editorial boards of many international journals He is also a member of the Canadian Research and Development Center of Sciences and Cultures (CRDCSC), Montreal, Quebec, Canada Nazmul Islam, PhD Professor, Department of Basic Sciences and Humanities, Techno GlobalBalurghat, Balurghat, D Dinajpur, India Nazmul Islam, PhD, is now working as an assistant professor in the Department of Basic Sciences and Humanities at Techno Global-Balurghat (now Techno India-Balurghat), Balurghat, D Dinajpur, India He has published more than 60 research papers in several prestigious peer-reviewed journals and has written many book chapters and research books In addition, he is the editor-in-chief of The SciTech, Journal of Science and Technology, The SciTech, International Journal of Engineering Sciences, and The Signpost Open Access Journal of Theoretical Sciences He also serves as a member on the editorial boards of several journals Dr Islam’s research interests are in theoretical chemistry, particularly quantum chemistry, conceptual density functional theory (CDFT), periodicity, SAR, QSAR/QSPR study, drug design, HMO theory, biological function of chemical compounds, quantum biology, nanochemistry, and more INNOVATIONS IN PHYSICAL CHEMISTRY: MONOGRAPH SERIES This book series offers a comprehensive collection of books on physical principles and mathematical techniques for majors, non-majors, and chemical engineers Because there are many exciting new areas of research involving computational chemistry, nanomaterials, smart materials, high-performance materials, and applications of the recently discovered graphene, there can be no doubt that physical chemistry is a vitally important field Physical chemistry is considered a daunting branch of chemistry—it is grounded in physics and mathematics and draws on quantum mechanics, thermodynamics, and statistical thermodynamics Editors-in-Chief A K Haghi, PhD Editor-in-Chief, International Journal of Chemoinformatics and Chemical Engineering and Polymers Research Journal; Member, Canadian Research and Development Center of Sciences and Cultures (CRDCSC), Montreal, Quebec, Canada E-mail: AKHaghi@Yahoo.com Lionello Pogliani, PhD University of Valencia-Burjassot, Spain E-mail: lionello.pogliani@uv.es Ana Cristina Faria Ribeiro, PhD Researcher, Department of Chemistry, University of Coimbra, Portugal E-mail: anacfrib@ci.uc.pt BOOKS IN THE SERIES •• Applied Physical Chemistry with Multidisciplinary Approaches Editors: A K Haghi, PhD, Devrim Balköse, PhD, and Sabu Thomas, PhD •• Chemical Technology and Informatics in Chemistry with Applications Editors: Alexander V Vakhrushev, DSc, Omari V Mukbaniani, DSc, and Heru Susanto, PhD viii Research Methodologies and Practical Applications of Chemistry •• Engineering Technologies for Renewable and Recyclable Materials: Physical-Chemical Properties and Functional Aspects Editors: Jithin Joy, Maciej Jaroszewski, PhD, Praveen K M., and Sabu Thomas, PhD, and Reza Haghi, PhD •• Engineering Technology and Industrial Chemistry with Applications Editors: Reza Haghi, PhD, and Francisco Torrens, PhD •• High-Performance Materials and Engineered Chemistry Editors: Francisco Torrens, PhD, Devrim Balkưse, PhD, and Sabu Thomas, PhD •• Methodologies and Applications for Analytical and Physical Chemistry Editors: A K Haghi, PhD, Sabu Thomas, PhD, Sukanchan Palit, and Priyanka Main •• Modern Physical Chemistry: Engineering Models, Materials, and Methods with Applications Editors: Reza Haghi, PhD, Emili Besalú, PhD, Maciej Jaroszewski, PhD, Sabu Thomas, PhD, and Praveen K M •• Physical Chemistry for Chemists and Chemical Engineers: Multidisciplinary Research Perspectives Editors: Alexander V Vakhrushev, DSc, Reza Haghi, PhD, and J V de Julián-Ortiz, PhD •• Physical Chemistry for Engineering and Applied Sciences: Theoretical and Methodological Implication Editors: A K Haghi, PhD, Cristóbal Noé Aguilar, PhD, Sabu Thomas, PhD, and Praveen K M •• Research Methodologies and Practical Applications of Chemistry Editors: Lionello Pogliani, PhD, A K Haghi, PhD, and Nazmul Islam, PhD •• Theoretical Models and Experimental Approaches in Physical Chemistry: Research Methodology and Practical Methods Editors: A K Haghi, PhD, Sabu Thomas, PhD, Praveen K M., and Avinash R Pai CONTENTS Contributors xi Abbreviations xv Preface xvii Some Remarks About Pseudo-Zero-Order Reactions Lionello Pogliani On Classical and Quantum Entropy/Information Descriptors of Molecular Electronic States Roman F Nalewajski Nonadditive Entropic Criteria for Density Partitioning and Phase Equilibria 25 Roman F Nalewajski Effect of Chemical Reactions on Pressure Fluctuations in the Combustion Chamber 39 A V Aliev and O A Voevodina Correlation and Justification of the Formation of Some Ionic Solids in Nature from the Natural Sources of the Atoms and Ions and in Terms of Their Computed Lattice Energies 55 Sarmistha Basu and Nazmul Islam Phthalonitrile Derivatives Containing Different Heterocyclic Groups as New Corrosion Inhibitors for Iron(110) Surface 71 Ebru Yabaş, Lei Guo, Zaki S Safi, and Savaş Kaya Formulation of Cellulose Acetate Membranes Incorporation with Marjoram and Pelargonium Essential Oils: Evaluation of Antimicrobial and Antioxidant Activities 97 T M Tamer, Z G Xiao, Q Y Yang, P Wang, A S M Saleh, N Wang, and L Yang A Promising Future of CHEM Discovery Approach: Cheminformatics Emerging Technology 119 Heru Susanto and A K Haghi Wood Surfaces Modification 273 15.3 RESULTS AND DISCUSSION The contact angle of water in the investigated wood surfaces diminished with the time of modification by RFD plasma (Fig 15.2), and showed a steep decrease from 75° (pristine beech wood) to 40° after activation for 60 s of the studied sorts of wood by RFD plasma in air As seen in Figure 15.2, the decrease in the contact angle of water can be explained by growth of the hydrophilicity of the investigated sorts of wood surface during pretreatment by RFD plasma in air The hydrophilicity of the wood surface depends on the formation of polar oxygenic functional groups during RFD plasma modification of wood in air After saturation (from 60 s of the plasma treatment) of the wood surface with polar groups, the hydrophilicity was stabilized The efficiency of modification of wood by RFD plasma was lower in the case of ash For ash, the dependence of water contact angle was lower than for other investigated wood species, that is, oak, beech, and maple wood FIGURE 15.2 (See color insert.) Water contact angle of RFD plasma-treated wood species vs plasma activation time 274 Research Methodologies and Practical Applications of Chemistry The aging of RFD plasma-treated wood species is illustrated in Figure 15.3 The water contact angle of RFD plasma-modified wood during approximately the first days after modification by RFD plasma increased faster, and after this period of time, the aging was slow The increase in water contact angle during aging was lower in the case of ash than for oak, beech, and maple wood The water contact angle of plasma-treated beech wood increased after 28 days of aging from 37° to 68°, that is, the growth by 45.6% was observed FIGURE 15.3 (See color insert.) Water contact angle of RFD plasma-treated wood species vs plasma activation time In general, the spectrum of any type of wood is a mixed spectrum (composition) of cellulose and lignin with characteristic peaks in –OH bonds (with a maximum at about 3400 cm−1) so as in the area of fingerprints, which is reflected in C–O–C, COO, and CH2 bonds typical for polysaccharides Moreover, the peak at 898 cm−1 glycosidic linkages, (C–O–C) appears for each of them as typical representative.3 The so-called Wood Surfaces Modification 275 normalized spectra (Figs 15.4–15.7 and Table 15.1), that is, the FTIR spectra modified by multiplying with a selected factor aiming to have the common Y axis for a better readability are in figures above Thus, small changes in shapes of lines of C–H bonds and C–O–C, which confirms that changes in surfaces of the samples are highly visible However, since it is the peak composed of more pieces, a different procedure was chosen to quantify these changes Ratios of integrated intensities of oxygen bonding groups (with the majority contribution of OH groups) with their maximum at 3400 cm−1 and integrated intensities at the 2985 cm−1 (CH2)sym were determined However, this is only semiquantitative information, Table 15.1 shows ratios of integrated intensities P (–OH)/P (–CH2), where the vibration of –CH2– was chosen as an internal standard with the assumption that the plasma treatment does not affect this area FIGURE 15.4 (See color insert.) FTIR spectra of oak wood treated by RFD plasma: the red color—untreated oak wood, the green color—plasma-treated for 20 s, the blue color—plasma-treated for 60 s, and the purple color—plasma-treated for 120 s 276 Research Methodologies and Practical Applications of Chemistry FIGURE 15.5 (See color insert.) FTIR spectra of beech wood treated by RFD plasma: the red color—untreated beech wood, the green color—plasma-treated for 20 s, the purple color—plasma-treated for 60 s, and the blue color—plasma-treated for 120 s FIGURE 15.6 (See color insert.) FTIR spectra of maple wood treated by RFD plasma: the red color—untreated maple, the yellow color—plasma-treated for 20 s, the green color—plasma-treated for 60 s, and the purple color—plasma-treated for 120 s Wood Surfaces Modification 277 FIGURE 15.7 (See color insert.) FTIR of ash wood treated by RFD plasma: the red color—untreated ash, the green color—plasma-treated for 20 s, the blue color—plasmatreated for 60 s, and the purple color—plasma-treated for 120 s Table 5.1 shows the increased ratio of specified intensities for all kinds of wood compared to untreated samples But just for one type of wood (maple), it may be declared that this ratio correlates with the time of exposure to plasma These values are independent of time of the plasma treatment for oak; even in this case, the values for the treated samples are slightly higher than for untreated wood as well The largest increase was observed in the case of beech wood (from value of 7.433 for the untreated wood up to 22.986 for 120 s of plasma treatment) The ratio P(OH)/P(CH2) for untreated types of woods ranges from 5.948 to 7.433, which indicates approximately the same hydrophilicity, that is, the content of –OH groups on the surface of all types of wood before any treatment was the same The value of hardness given for each types of wood was determined according the Brinell hardness test Values of ratios for ash with the hardness 4.0 are equal for all time regimes, which might be due to the fact that the ash is the hardest of all evaluated woods Thus, the plasma treatment in this case is not as effective Even the baseline of the ratio observed is the lowest just for ash But it needs to be mentioned that the hardness values of the material are not dependent on the type of surface, in this case they depend on the porosity which may be the reason that the 278 Research Methodologies and Practical Applications of Chemistry plasma treatment is more effective in some cases and less in the others It can be concluded that FTIR-ATR spectroscopy confirmed that the plasma treatment causes some changes at the surface of all types of woods, which are dependent on the time of exposition in the case of maple This trend is not completely proven for others species of wood, but it can be said that there is an increased content of hydrophilic groups compared to the untreated samples Conclusions from the FTIR-ATR spectroscopy could be complemented by measuring of contact angles as well TABLE 15.1 The Ratio of Integrated Peaks for P (2895, CH2 stretch) and P (3400, OH stretch) Calculated from FTIR for Wood Sorts (Oak, Beech, Maple, and Ash) Modified by RFD Plasma Oak, hardness = 3.7 P(OH)/P(CH2) Untreated 6.863 20 s plasma 9.549 60 s plasma 12.469 120 s plasma 17.414 Beech, hardness = 3.8 Untreated 7.433 20 s plasma 13.973 60 s plasma 20.624 120 s plasma 22.986 Maple, hardness = 3.0 Untreated 5.948 20 s plasma 11.414 60 s plasma 14.046 120 s plasma 16.960 Ash, hardness = 4.0 Untreated 6.823 20 s plasma 10.841 60 s plasma 13.413 120 s plasma 13.243 Wood Surfaces Modification 279 15.4 CONCLUSIONS FTIR-ATR spectra confirm the increase in the selected species wood polarity during the RFD plasma treatment in the air due to growth in the amount of –OH groups The concentration of oxygen in the investigated wood after RFD plasma treatment increased The amount of carbon during the plasma treatment of wood conversely decreased The concentration of COOH, C–O, and C=O groups after treatment by RF-plasma significantly increased Based on the FTIR results, it can be stated that there is an increased content of hydrophilic groups in wood compared to the untreated samples The water contact angle of wood treated by RFD plasma in air decreased with activation time from 75° to 40° The growth of water contact angle of plasma-treated wood from 37° to 68° during aging was faster within days after the plasma pre-treatment The water contact angles of four wood species showed a steep decrease after activation by RFD plasma in air Water contact angles were markedly increased during the first days of aging RFD plasma-treated wood surfaces should be treated with procedures such as bonding, painting, and so on, up to days after modification by plasma ACKNOWLEDGMENTS This contribution was supported by the Slovak Research and Development Agency, projects, APPV-14-0506, APPV-16-0177, APPV-17-0456, and VEGA 2/0019/19 KEYWORDS •• •• •• •• •• •• Fourier-transform infrared contact angle hydrophilicity plasma treatment surface properties wood 280 Research Methodologies and Practical Applications of Chemistry REFERENCES Acda, M N.; Devera, E E.; Cabangon, R J.; Ramos, H J Effects of Plasma Modification on Adhesion Properties of Wood Int J Adhes Adhes 2012, 32, 70–75 Bente, M.; Avramidis, G.; Förster, S.; Rohwer, E G.; Viöl, W Wood Surface Modification in Dielectric Barrier Discharges at Atmospheric Pressure for Creating Water Repellent Characteristics Holz als Roh- und Werkstoff 2004, 62, 157–163 Ciolacu, D.; Ciolacu, F.; Popa, V I Amorphous Cellulose: Structure and Characterization Cell Chem Technol 2011, 45, 13–21 Frihart, C R Wood Adhesion and Adhesives (Chapter 9) In Handbook of Wood Chemistry and Wood Composites; CRC Press: London, Washington, 2005; p 504 Kamdem, D P.; Pizzi, A.; Triboulot, M C Heat-treated Timber: Potentially Toxic Byproducts Presence and Extent of Wood Cell Wall Degradation Holz als Roh- und Werkstoff 2000, 58, 253–257 Kleinová, A High-density Polyethylene Functionalized by Cold Plasma and Silanes Vacuum 2012, 86, 2089–2094 Kúdela, J.; Štrbová, M.; Jaš, F Influence of Accelerated Ageing on Morphology and Wetting of Wood Surface Treated with a Modified Water-based Coating System Acta Facultatis Xylologiae Zvolen 2017, 59 (1), 27–39 DOI: 10.17423/afx.2017.59.1.03 Moghadamzadeh, H.; Rahimi, H.; Asadollahzadeh, M.; Hemmati, A R Surface Treatment of Wood Polymer Composites for Adhesive Bonding Int J Adhes Adhes 2011, 31, 816–821 Müller, G.; Schöpper, C.; Vos, H.; Kharazipour, A.; Polle, A FTIR-ATR Spectroscopic Analyses of Changes in Wood Properties During Particle-and Fibreboard Production of Hard and Softwood Trees Bioresources 2005, 4, 49–71 10 Novák, I.; Popelka, A.; Krupa, I.; Chodák, I.; Janigová, I.; Nedelčev, T.; Špírková, M.; Odrášková, M.; Ráheľ, J.; Zahoranová, A.; Tiňo, R.; Černák, M Plasma Activation of Wood Surface by Diffuse Coplanar Surface Barrier Discharge Plasma Chem Plasma Pro 2008, 28, 203–211 11 Olaru, N.; Olaru, L.; Cobiliac, G H Plasma-modified Wood Fibers as Fillers in Polymeric Materials Romanian J Phys 2005, 50, 1095–1101 12 Reinprecht, L.; Šomšák, M Effect of Plasma and UV-additives in Transparent Coatings on the Colour Stability of Spruce (Picea abies) Wood at Its Weathering in Xenotest Acta Facultatis Xylologiae Zvolen 2015, 57 (2), 49–59 DOI: 10.17423/ afx.2015.57.2.05 13 Wolkenhauer, A.; Avramidis, G.; Hauswald, E.; Militz, H.; Viöl, W Sanding vs Plasma Treatment of Aged Wood: A Comparison with Respect to Surface Energy Int J Adhes Adhes 2000, 29, 18–22 INDEX A ABTS assay cellulose acetate (CA) membranes, formulation 2,2-diphenyl-1-picrylhydrazyl (DPPH) method, 103 DPPH solution, 103 radical scavenging assay, 102–103 Anhydrous sulphuric acid (H2SO4) chemical reactions in, 163–164 Anti-cancer activities, prediction of, 126–127 case study, prediction of, 132–134 Antimicrobial activity, evaluation of cellulose acetate (CA) membranes, formulation analysis of variance (ANOVA), 105 broth evaluation method, 103–104 in situ evaluation method, 104–105 statistical analysis, 105 Antimicrobial materials cellulose acetate (CA) membranes, formulation marjoram and pelargonium, 100 materials, 100 utilization of, 99 Avogadro number, 62 B Bond Dissociation Energy, 62 Born-Haber cycle, 58, 60 Avogadro number, 62 Bond Dissociation Energy, 62 heat of formation, 61 correlation plot of, 67 ionic solids, 65, 66 and lattice energy, 66 increment and decrement phenomenon, 61 ionic solids correlation plot, 65 lattice energy, 61 correlation plot of, 64 solid ionic compounds computation of the heat of formation, 63–64 Bromine trifluoride BRF3 acid–base reactions, 162 C Cellulose acetate (CA) membranes, formulation ABTS assay 2,2-diphenyl-1-picrylhydrazyl (DPPH) method, 103 radical scavenging assay, 102–103 antimicrobial activity, evaluation of analysis of variance (ANOVA), 105 broth evaluation method, 103–104 in situ evaluation method, 104–105 statistical analysis, 105 antimicrobial materials marjoram and pelargonium, 100 materials, 100 utilization of, 99 customers and food producers, 99 food packaging, 98–99 materials, 100 membrane characterization mechanical properties, 102 total phenolic content, 102 water uptake, 101 plastic polymers, 99 polymeric materials, 99 results and discussion, 105 ABTS radical scavenging activity determination, 110 antibacterial determination, 111–113 282 DPPH radical scavenging activity determination, 109–110 mechanical properties, 106–107 thermograms of, 107 total phenolic content, 108 Chalcones, 227 Chem discovery approach cheminformatics, 120, 135 computer analysis drug design (CADD), 137 computer-assisted synthesis design manufacturing (CASD), 137 and its applications on drug discovery, 138–139 modern cheminformatics, 121–122 Pubchem, case study of, 138 QSAR, 136–137 large-scale data mining, 124, 130 anti-cancer activities, prediction of, 126–127 anti-cancer case study, prediction of, 132–134 molecular modelling in data mining (MMDB), 125, 131 protein and genes, 125–126, 131–132 literature review high throughput screening (HTS), 123–124 molecular modeling, 122 virtual screening, 122–123 modern drug discovery process ADMET, 135 cheminformatics, 134 identification target and validations, 134 lead identification, 134 lead optimization, 135 preclinical trials, 135 results and discussion high throughput screening (HTS), 129 molecular modeling, 127–128 virtual screening, 128–129 Cheminformatics, 120, 135 computer analysis drug design (CADD), 137 computer-assisted synthesis design manufacturing (CASD), 137 Index and its applications on drug discovery, 138–139 modern cheminformatics, 121–122 Pubchem, case study of, 138 QSAR, 136–137 Computer analysis drug design (CADD), 137 Computer-assisted synthesis design manufacturing (CASD), 137 Conceptual density functional theory (CDFT), 74 Cyclometalation reaction, 210 classification, 211–214 scope, 211 D Density functional theory (DFT) study, 220 Discharge plasmas collective interaction, 248 DC glow, 261 ashing, 264 cleaning of surfaces, 264 etching, 263 plasma polymerization, 263–264 and spectrometry, 262 surface modifications, 262–263 thin film, deposition of, 263 tokamak, 265–266 debye shielding, 249–250 defined, 247 gas discharge, 254 arc region, 257 glow region, 256–257 townsend region, 255–256 glow discharge plasma, 257 anode dark space, 261 anode glow, 261 aston dark space, 258 cathode glow, 258 coorkes dark space, 259 faraday dark space, 260 negative glow, 259–260 positive column, 260 long-range Coulomb force, 247 plasma frequency, 251–252 parameter, 250–251 Index 283 quasi-neutrality, 247–248 types of collisions in, 252 elastic collision, 253 inelastic collision, 253–254 E Efficient luminescence materials complexes used, 214 CIE coordinates, 223 density functional theory (DFT) study, 220 dopant concentration, 217 homoleptic Ir(III) complexes, 218 iridium complexes, 215 novel heteroleptic, 220 novel iridium complexes, 219 okada and co-workers synthesized, 221 OLEDs, 214–215, 222 orange phosphorescent, 218 POXD, 216 cyclometalation reaction, 210 classification, 211–214 scope, 211 organic light-emitting diodes (OLEDs), 209–210 G Gallic acid composite, synthesis and properties experiments instrumental characterization, 196 metal ion concentration on exchange capacity, effect, 197 metal ions, distribution studies for, 197–198 pH on metal ion exchange capacity, effect, 196–197 phloroglucinol–formaldehyde composite, synthesis, 195 physicochemical properties, 196 reagents and materials, 195 PFC composite cation concentration on exchange capacity, 205 citric acid concentrations and pH values, 206 FTIR spectrum, 202 NMR spectrum, 202 pH on cation exchange capacity, effect, 204 scanning electron microscopy (SEM), 203 thermal analysis curve, 204 X-ray powder diffraction pattern, 203 phloroglucinol– formaldehyde resin elemental analysis, 201 physicochemical properties of, 201 polymer in various solvents chemical stability of, 200 results and discussions, 198, 201–202, 205 synthesis conditions, 199 thermal analysis (TGA–DTA) curve, 198 Gas discharge, 254 arc region, 257 glow region, 256–257 townsend region, 255–256 Glow discharge plasma, 257 anode dark space, 261 anode glow, 261 aston dark space, 258 cathode glow, 258 coorkes dark space, 259 faraday dark space, 260 negative glow, 259–260 positive column, 260 H Harriman–Zumbach–Maschke construction, 11 Heat of formation, 61 correlation plot of, 67 ionic solids, 65, 66 and lattice energy, 66 Hermitian and non-Hermitian operators, High throughput screening (HTS), 123–124, 129 Highest occupied molecular orbital (HOMO) energy, 74 I Information-theoretic (IT), 10 descriptors, 25 284 Index complementary structural manifestations, 26 electronic wavefunction, 26 Kullback and Leibler development, 26–27 molecules, electronic structure of, 26 stockholder, 26 Ionic solids correlation and justification of formation bonding classifications, 57 Born-Haber cycle, 58, 60–63, 67 Born–Lande equation, 56 crystalline structure, 58 3-D array, 56 dissociation energy, 60 electron affinity, 59 endothermic reaction, 57 heat of formation, 60 ionization energy, 58–59 lattice energy, 57 periodic table of elements, 60 Shanon’s Crystal Radii and Absolute Radii, 67 sublimation energy, 60 L Lanthanum ions chemical reactions, 169–170 experimental cerium ions, sorption, 183–186 electrochemical investigations, 170–171 equipment, 170 hydrogels in intergel system, mutual activation, 172–176 hydrogels swelling, determination of, 171 intergel system, sorption, 176–183 materials, 170 methodology of, 171–172 selective sorption, 186–189 polyacid and polybases, 169 sorption of, 167 Large-scale data mining, 124, 130 anti-cancer activities, prediction of, 126–127 case study, prediction of, 132–134 molecular modelling in data mining (MMDB), 125, 131 protein and genes, 125–126, 131–132 Liquid ammonia NH3 solubilities in acid–base reactions, 153–154 features of, 152 inorganic compounds, 156 nonmetals, 156 organic compounds, 155 precipitation reactions, 152–153 solutions in liquid ammonia, 155 solvolysis reactions, 154 Liquid dinitrogen tetraoxide N2O4 chemical reactions in, 161–162 Liquid hydrogen fluoride (HF) chemical reactions in, 159–161 Liquid sulphur dioxide (SO2) features of, 158–159 physical properties of, 156 solubility in, 158 Lowest unoccupied molecular orbital (LUMO) energy, 74 M Membrane characterization cellulose acetate (CA) membranes, formulation mechanical properties, 102 total phenolic content, 102 water uptake, 101 Modern drug discovery process ADMET, 135 cheminformatics, 134 identification target and validations, 134 lead identification, 134 optimization, 135 preclinical trials, 135 Molecular electronic states classical and quantum descriptors of equidensity orbitals, 11 Harriman–Zumbach–Maschke construction, 11 information-theoretic (IT), 10 one-electron case, 11 Index 285 quantum mechanics (QM), 10 classical and resultant entropy/ information concepts complex entropy M[Ψ], 16 complex wavefunctions, 15 densities-per-electron, 15 Fisher (F)1 measure, 14 gradient information, 15 Hermitian operator Ỵ(r), 16 non-Hermitian operator, 15, 16 Shannon (S)2 descriptor, 15 state average kinetic energy, 16 Thomas–Fermi theory, 14 classical (Hermitian) entropy, 19 diagonal kernel, 19 dynamical equations, 18 eigenvectors and eigenvalue, 18 ensemble-average measure, 18 idempotent density operator, 19 probability and current components of complex wave function, 12 electron, 12 Hamiltonian, 12 Liouville’s operator of Prigigine, 13 local phase dynamics from SE, 14 Poisson bracket, 13 probability density, 12 Schrödinger equation (SE), 12 statistical mixture, 13 velocity descriptor, 14 pure-state case, 19 quantum mechanical treatment, 18 Shannon entropy, 19 von Neumann and complex resultant, 20 entropy, 18 Molecular modelling in data mining (MMDB), 125, 131 N Neumann’s quantum entropy, 10 Nonadditive entropic partitioning and phase equilibria, criteria for density entropy functionals density partition and additive/ nonadditive components of, 30–32 as equilibrium criteria, 32–34 information–theoretic (IT) descriptors, 25 complementary structural manifestations, 26 electronic wavefunction, 26 Kullback and Leibler development, 26–27 molecules, electronic structure of, 26 stockholder, 26 molecular states, entropy and deficiency descriptors classical global entropy, 28 classical relative-entropy descriptor, 29 electronic Hamiltonian, 27 entropy deficiency, 28 Kullback and Leibler measures, 28 probability distribution, equilibrium phase of, 29 probability fluid measures, 27 probability surprisal, 29 quantum electronic state, 28 quantum mechanics, 27 relative-entropy contribution, 29 Schrödinger equation, 28 wavefunction modulus, 27 Nonaqueous solvents, chemistry anhydrous sulphuric acid (H2SO4) chemical reactions in, 163–164 bromine trifluoride BRF3 acid–base reactions, 162 donor–acceptor reaction, 148 liquid ammonia NH3, solubilities in acid–base reactions, 153–154 features of, 152 inorganic compounds, 156 nonmetals, 156 organic compounds, 155 precipitation reactions, 152–153 solutions in liquid ammonia, 155 solvolysis reactions, 154 liquid dinitrogen tetraoxide N2O4 chemical reactions in, 161–162 liquid hydrogen fluoride (HF) chemical reactions in, 159–161 liquid sulphur dioxide, chemical reactions in 286 Index acid–base reactions, 157 complex formation, 158 organic reactions, 158 precipitation reactions, 157 solvolysis reactions, 157–158 liquid sulphur dioxide (SO2) features of, 158–159 physical properties of, 156 solubility in, 158 Nuclear Magnetic Resonance (NMR) methods, 148 solvents, 147 characteristics of, 148–149 classification of, 149–152 O Organic light-emitting diodes (OLEDs), 209–210 P PFC composite cation concentration on exchange capacity, 205 citric acid concentrations and pH values, 206 FTIR spectrum, 202 NMR spectrum, 202 pH on cation exchange capacity, effect, 204 scanning electron microscopy (SEM), 203 thermal analysis curve, 204 X-ray powder diffraction pattern, 203 Phloroglucinol-formaldehyde resin gallic acid composite, synthesis and properties elemental analysis, 201 physicochemical properties of, 201 Phthalonitrile derivatives containing different heterocyclic groups chemicals, 73 computational details conceptual density functional theory (CDFT), 74 electron affinity, 75 electronegativity, 75 highest occupied molecular orbital (HOMO) energy, 74 ionization energy, 75 lowest unoccupied molecular orbital (LUMO) energy, 74 molecular dynamic simulations approach, 73–74 Proton affinity (PA), 76 quantum chemical parameters, 74 corrosion inhibition studies, 72 4[(2-Methoxypyridine)-5-oxo] phthalonitrile (INH1) synthesis of, 76–77 organic cyclic molecules, 72 results and discussion agglomerative hierarchical cluster analysis, 90–91 DFT analysis of compounds, 78–83 fraction of electrons, 88 Monte Carlo analysis of compounds, 88–89 principal component analysis (PCA), 90–91 quantum chemical parameters, 84–87 synthesis route, 77–78 Polymethacrylic acid (PMAA), 167 Pressure fluctuations in combustion chamber chemical reactions effect characteristics equations, 40 combustion chamber, 47–49 direct and reverse chemical reactions, 49–50 direct and reverse reactions, 45 experimental, 46–52 intraballistic parameters, 42 intrachamber processes, 40 Jacobian relations and eigenvalue, 52 Perturbing factors, 39 rocket engine of solid fuel, 41 solid fuel combustion, 40 substances with numbers, 50–52 thermodynamic processes, 44 thermophysical characteristics, 45 vibration frequencies in, 40 Pseudo-zero order reactions Arrhenius equation, 2,2-diphenyl-1-picrylhydrazyl (DPPH), neutralization, Index 287 experimental evidence, kinetic plots, birth-time, experimental data fit, initial rate approximation, least squares analysis, 5–6 mathematical method elementary reaction, McLaurin series, reactant concentration, methodological considerations kinetic data collection, pseudo-first order, zero-order reactions, 2,4,6-trinitrotoluene (TNT), Q Quantum mechanics (QM), 10 R Radio-frequency discharge (RFD), 269–270 S Schrödinger equation (SE), 12 T Thomas–Fermi theory, 14 Triazine-based chalcones, facile synthesis aryl substituted synthesis of, 230 aryl-1-[(4-(4,6-dimethoxy-1,3,5-triazin2-YL) amino phenyl)]-3-phenylprop2-EN-1-one (4A–L) mechanism for synthesis of, 231 biological evaluation antidiabetic activity, structure-activity relationship, 240–241 antidiabetic assay, 238–239 antioxidant activity, structure-activity relationship, 239–240 antioxidant effect, 238 chalcones, 227 chemistry, 229 triazine-based, 229 vital role, 228 1-[(4-(4,6-dimethoxy-1,3,5-triazin2-YL)aminophenyl)]3-phenylprop-2EN-1-one (4A–L) analytical and mass spectral data, 235 2-chloro-4,6-dimethoxy1,3,5-triazine (4C), 232 2-chloro-4,6-dimethoxy-1,3,5triazine, 234 data for aryl substituted, 236–237 1-(4-(4,6-dimethoxy-1,3,5-triazin2-YL)aminophenyl) ethanone (4E), 233 H NMR, 235 IR spectra, 234–235 IR spectral data of aryl substituted, 236 Wilson test, 234 2,2-diphenyl-1-picrylhydrazyl (DPPH), 231 experimental thin-layer chromatography (TLC) plates, 232 scheme, 229 W Wood surfaces modification FTIR spectra of ash wood, 277 beech wood, 276 maple wood, 276 oak wood, 275 integrated peaks for ratio of, 278 materials measurement methods, 272 RF-plasma modification, 271–272 radio-frequency discharge (RFD), 269–270 ratios of integrated intensities, 275 results and discussion, 273–280 RFD plasma-treated wood water contact angle of, 273–274 .. .RESEARCH METHODOLOGIES AND PRACTICAL APPLICATIONS OF CHEMISTRY Innovations in Physical Chemistry: Monograph Series RESEARCH METHODOLOGIES AND PRACTICAL APPLICATIONS OF CHEMISTRY Edited... Methodologies and Practical Applications of Chemistry Editors: Lionello Pogliani, PhD, A K Haghi, PhD, and Nazmul Islam, PhD •• Theoretical Models and Experimental Approaches in Physical Chemistry: ... transformation and generating identical Slater determinants and classical entropy/information measures 12 Research Methodologies and Practical Applications of Chemistry 2.2 PROBABILITY AND CURRENT