theoretical organic chemistry

[...]... International Union of Pure and Applied Chemistry, Section of Organic Chemistry, under the title "Theoretical Organic Chemistry" [1] Indeed Kekul6 regarded his contribution [2] as theoretical, and as it was concerned with "the chemical nature of carbon" it was certainly organic In 1958 I started studying with L.J.Oosterhoff ~ who had been professor of theoretical organic chemistry in Leiden since 1950 It... first with the title Quantum Chemistry Theoretical organic chemistry is principally concerned with the structure of molecules and - in reactions - of transition states In contrast physical chemistry and theoretical chemistry are also tackling the bulk properties and, more importantly, are bridging the gap that separates them from the molecular properties Physical organic chemistry, invented by Hammett... experimental partner of theoretical organic chemistry As far as the covalent bond, ubiquitous in organic molecules, can only be understood using quantum mechanics, it follows that for instance in the textbooks by Streitwieser [17] and Dewar [18], theoretical organic chemistry becomes almost synonymous with quantum chemistry, exemplified in the application of molecular orbital theory to organic molecules... 563 563 Index 581 581 582 582 584 586 587 588 590 592 595 596 599 600 600 603 603 606 611 C P~irkb.nyi (Editor) / TheoreticalOrganic Chemistry Theoretical and Computational Chemistry, Vol 5 9 1998 Elsevier Science B.V All rights reserved Theoretical Organic Chemistry: Looking Back in Wonder Jan J.C.Mulder, Gorlaeus Laboratories, P.O.Box 9502, Leiden University, 2300 RA, Leiden, The Netherlands... little book These last two references, together with new trends in organic photochemistry that will be discussed, constitute an important core area of theoretical organic chemistry at the present time Naturally the qualitative explanations will always lean heavily on the quantitative calculations With the foregoing, theoretical organic chemistry has been positioned in its scientific environment and the... beginning of a period measured between 1955 and 1980 that marked the heyday of theoretical and physical organic chemistry In the course of this introductory chapter on the history of theoretical organic chemistry I will have occasion to comment on demarcation lines that separate these disciplines, and on the relation between chemistry and physics These questions have been discussed by Walker [3] and Theobald... orbital methods Hermans [24], Staab [25], Liberles [26] and Lowry and Richardson [ 2 7 ] are really all physical organic chemistry texts The book by Sandorfy [28] quite rightly had a huge success and was translated into German and English Very recently a hybrid of physical and theoretical organic chemistry appeared [29], written by Shaik, Schlegel and Wolfe, and especially concerned with the valence bond... energy should be spent as such 8 Epilogue The extraordinary rich structure of organic chemistry guarantees that theoretical organic chemists will be occupied for quite some time Will they be a separate breed in the future? It has been surmised on more than one occasion that there will come a time that the computer with its quantum chemistry software is fully comparable with for instance the NMR spectrometer... decide whether my nostalgia coincides in a more than trivial way with truly historic developments 2 Introduction The objective of theoretical organic chemistry has always been to correlate systematic variation in physical, chemical and (eventually) biological properties of organic molecules, with systematic variation in their molecular structure This, of course, is only a relative correlation that was... Clifford's contributions were rediscovered and exploited by Paldus and Sarma [55] They showed the utility of U(2") over U(n) and the use of spinor invariants in chemistry The geometry of molecules has been an essential element of theoretical organic chemistry from the beginning An important part has been played by the cycloalkanes The strain theory developed by Bayer [56] may be viewed as the start of conformational . 5 Theoretical Organic Chemistry C. Pdrkdnyi (Editor) @ THEORETICAL AND COMPUTATIONAL CHEMISTRY Theoretical Organic Chemistry Edited by Cyril P~rk~nyi Department of Chemistry and Biochemistry. alt="" A THEORETICAL AND COMPUTATIONAL CHEMISTRY Theoretical Organic Chemistry THEORETICAL AND COMPUTATIONAL CHEMISTRY SERIES EDITORS Professor P. Politzer Department of Chemistry University. more theoretical approach. Today, theoretical organic chemistry is a distinct area of research, with strong links to theoretical physical chemistry, quantum chemistry, computational chemistry,