THÔNG TIN TÀI LIỆU
Infrared
and
Raman
Characteristic Group
Frequencies
Contents
List
of
Charts and Figures
xi
" /
Stretching Vibrations
Alkene
C=C
68
/ ,
List
of
Tables
xiii
Alkene
C-H
Stretching Vibrations
69
Alkene
C-H
Deformation Vibrations
69
Symbols Used
xvi
Alkene Skeletal Vibrations
69
o
,,,
I '
" 'd'
78
xlmes.
C=N-OH.
mmes.
/C=N-
,
AmI
mes,
Preface
xvii
/
"
N-C=N-
. etc,
1
Introduction
1
/
Spurious Bands
in
Infrared and Raman Spectra 4
Azo Compounds.
-N=N-
80
Spurious Bands at Any Position
5
References
81
Spurious Bands at Specific Positions
9
Positive and Negative Spectral Interpretation 9
Negative Spectral Interpretation
10
4
Triple Bond Compounds:
-C=:=C-,
-C-N,
-N=:=C, 82
Positive Spectral Interpretation
10
-N=:=N Groups
Regions for Preliminary Investigation
10
Alkyne Functional Group, -C=:=C-
82
Preliminary Regions to Examine
10
Alkyne
C==C
Stretching Vibrations
82
Confirmation
14
Alkyne
C-H
Vibrations
82
Chemical Modification
14
Alkyne Skeletal Vibrations
82
Collections of Reference Spectra
14
Nitriles, -C==N
84
Final Comment
48
Isonitriles, -N==C
85
References
48
Nitrile N-oxides,
-C==N
+
0
85
, ,
2 Alkane Group Residues:
C-H
Group
CyanamIdes,
N-C=N
86
50
/
Alkane Functional Groups
50
Diazonium Salts.
Aryl-N==N+X-
86
Alkane
C-
H Stretching Vibrations
50
References
86
Alkane
C-H
Deformation Vibrations
51
Alkane
C-C
Vibrations: Skeletal Vibrations
53
References
67
5
Cumulated Double-bond Compounds: X= Y= Z 88
Group
3
Alkenes, Oximes, Imines, Amidines, Azo Compounds:
68
" /
Allenes.
C=C=C
88
C=C,
C=N,
N=N
Groups
/ ,
,
,,/
Isocyanates.
-N=C=O,
and Cyanates
88
Alkene Functional Group.
/C=C,
68
Isothiocyanates.
-N=C=S
89
VI
6
7
8
9
Thiocyanates,
-S-C==N
Selenocyanates and Isoselenocyanates
Azides,
-N=N+=N-
Diazo Compounds,
"C=N+
N-
/
Carbodi-imides,
-N=C=N-
References
Hydroxyl
Group
Compounds:
O-H
Group
Alcohols,
R-OH
Alcohol
O-H
Stretching Vibrations
Alcohol
C-O
Stretching Vibrations
Alcohol
O-H
Deformation Vibrations
Phenols
References
Ethers: G
1
-0-G2
Group
References
Peroxides and Hydroperoxides:
-O-O-Group
References
Amines, Imines,
and
Their
Hydrohalides
Amine Functional Groups
Amine N- H Stretching Vibrations
Amine N- H Deformation Vibrations
Amine
C-N
Stretching Vibrations
, ,
Amine
N-CH
3
and
N-CH
z
-
Absorptions
/ /
Other Amine Bands
Amine Hydrohalides,
-NH
3
+,
'NHz+,
~NH+
and
/ /
Imine Hydrohalides,
"C=NH+-
/
Amine Hydrohalide
N-H+
Stretching Vibrations
Amine Hydrohalide
N-H+
Deformation Vibrations
Amine and Imine Hydrohalides: Other Bands
References
89
90
90
90
93
93
94
94
94
94
95
99
99
101
104
105
106
107
107
107
107
107
108
108
108
108
109
113
113
10 The Carbonyl Group:
C=O
Introduction
"
Ketones,
C=O
/
Ketone
C=O
Stretching Vibrations
Methyl and Methylene Deformation Vibrations in
Ketones
Ketone Skeletal and Other Vibrations
o
Quinone. Q
ond
&0
o
Aldehydes,
-CHO
Aldehyde
C=O
Stretching Vibrations
Aldehydic
C-H
Vibrations
Other Aldehyde Bands
Carboxylic Acids,
-COOH
Carboxylic Acid
O-H
Stretching Vibrations
Carboxylic Acid
C=O
Stretching Vibrations
Other Vibrations
of
Carboxylic Acids
Carboxylic Acid Salts
Carboxylic Acid Anhydrides,
-CO-O-CO-
Carboxylic Acid Halides,
-CO-X
Diacyl Peroxides,
R-CO-O-O-CO-R,
(Acid
Peroxides), and Peroxy Acids,
-CO-OO-H
Esters,
-CO-O-,
Carbonates,
-O-CO-O-,
and
Haloformates,
-O-CO-X
Ester
C=O
Stretching Vibrations
Ester
C-O-C
Stretching Vibrations
Other Ester Bands
L
"rt~Sr
actones,
C-
C
-CO
/ , n
/
Amides,
-CO-N
,
Amide
N-H
Stretching Vibrations
Amide
C=O
Stretching Vibrations: Amide I Band
Amide
N-H
Deformation and
C-N
Stretching
Vibrations: Amide II Band
Other Amide Bands
Hydroxamic Acids,
-CO-NHOH
Hydrazides,
-CO-NH-NH
z
and
-CO-NH-NH-CO-
Contents
115
115
117
117
117
117
122
122
122
122
123
125
125
125
125
129
130
130
130
132
132
133
134
142
143
143
143
144
145
145
148
Infrared
and
Raman
Characteristic
Group
Frequencies
Tables and Charts
Third Edition
GEORGE SOCRATES
Formerly
of
Brunel, The University
of
West
London, Middlesex. UK
JOHN
WILEY
& SONS,
LTD
Chichester. New
York.
Weinheim •
Toronto.
Brisbane.
Singapore
Copyright © 200I by George Socrates
Published in
2001
by John Wiley & Sons Ltd,
Baffins Lane, Chichester,
West Sussex PO
19
IUD, England
National
01243779777
International
(+44)
1243779777
e-mail (for orders and customer service enquiries): cs-books@wiley.co.uk
Visit our Home Page on http://www,wiley.co.uk
or
http://www.wiley.com
Reprinted as paperback January and October 2004
All Rights Reserved. No part of this publication may
be
reproduced, stored
in
a retrieval system, or transmitted,
in
any form or by any means, electronic, mechanical, photocopying,
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Library
of
Congress Cataloguing-in-Publication Data
Socrates, G. (George)
Infrared and Raman characteristic group frequencies: tables and charts / George
Socrates. - 3rd ed.
p.
em.
Rev. ed. of: Infrared and Raman characteristic group frequencies. 2nd ed. c1994.
Includes bibliographical references and index.
ISBN 0-471-85298-8
l.
Infrared spectroscopy.
2.
Raman spectroscopy.
I.
Socrates.
G.
(George). Infrared characteristic group frequencies.
II.
Title.
QC457 .S69 2000
543'.08583 - dc21
British Library Cataloguing in Publication Data
A catalogue record for this book is available from the British Library
ISBN 0 470 09307 2
Typeset in
10/
12pt Times by Laser Words, Madras, India
Printed and bound
in
Great Britain
by
Antony Rowe Limited, Chippenham, Wiltshire
This book
is
printed on acid-free paper responsibly manufactured from sustainable forestry,
in
which at least two trees are planted for each one used for paper production.
00-032096
vii
149
Overtone and Combination Bands
168
C=C
and
C=N
Stretching Vibrations
168
149
Ring
C-H
Deformation Vibrations
169
lSI
Other Bands
169
Pyridine
N-Oxides
169
154
Other Comments
169
154
Quinolines, 00,and Isoquinolines,
00
173
N
157
Pyrimidines, 0"
173
158
N
159
Quinazolines,
00
159
173
N
N~)~)
160
Purines,
~
I
~
173
161
N
(XN:O
161
Phenazines, I
176
165
~
"N
~
165
Sym-triazines,
N
0
N
~
jJ
177
N
165
NH
2
Melamines,
N~N
179
A!l-
H
2
N N
NH2
References
179
167
13 Five-membered Ring Heterocyclic Compounds
181
168
Pyrroles,
[J
and Indoles,
OJ
181
168
N ~ N
168
Pyrrolines,
n
181
N
References
Lactams
rNHi
(Cyclic Amides)
-C-(C)i1
CO
Imides,
-CO-NH-CO-
"-
/
Ureas,
N-CO-N
(Carbamides)
/
"-
"-
Urethanes,
N-CO-O-
(Carbamates)
/
References
11
Aromatic Compounds
Aromatic
C-H
Stretching Vibrations
Aromatic In-plane
C-H
Defortnation Vibrations
Aromatic Out-of-plane
C-H
Deformation Vibrations and
Ring Out-of-plane Vibrations
in
the Region
900-650cm-
J
Aromatic
C=C
Stretching Vibrations
Overtone and Combination Bands
Aromatic Ring Deformation Below 700
cm-
I
Polynuclear Aromatic Compounds
Naphthalenes,
00
Anthracenes,
~
and Phenanthrenes,
<08
12
Six-membered Ring Heterocyclic Compounds
Pyridine Derivatives, 0
N
Aromatic
C-
H Stretching Vibrations
Contents _
viii
Contents
Furans, 0
181
Organic
SuI
phones,
"S02
215
0
/
Thiophenes, 0
Sulphonyl Halides,
S02-X
216
183
Sulphonamides,
-SOo-N/
S
216
Imidazoles,
rJ
. "
187
Covalent Sulphonates,
R-S0
2
-OR
'
218
N
Organic Sulphates,
-0-S02
-0-
219
Pyrazoles, n
Sulphonic Acids,
-S03H.
and Salts, S03
-M+
220
189
Thiocarbonyl Compounds,
"C=S
N/
222
References
/
189
Reviews
224
Organic Selenium Compounds
224
Selenoamides,
"
14
Organic Nitrogen Compounds
191
N-CSe-
224
/
Nitro Compounds,
-N02
191
The
Se=O
Stretching Vibration
227
Nitroso Compounds,
-N=O,
(and Oximes,
193
The
P=Se
Stretching Vibration
227
~C=N-OH)
References
227
Covalent Nitrates,
-ON0
2
195
Nitrites,
-O-N=O
195
17
Organic Phosphorus Compounds
References
197
229
P-H
and
P-C
Vibrations
229
P-OH
and
p-o
Vibrations
229
15
Organic Halogen Compounds
P-O-C
Vibrations
229
198
Organic Halogen Compounds,
~C-X
(where
X=F,
p=o
Vibrations
229
198
Other Bands
240
CI,
Br,
I)
References
240
Organic Fluorine Compounds
198
Organic Chlorine Compounds
198
Organic Bromine Compounds
201
18
Organic Silicon Compounds
241
Organic Iodine Compounds
205
Si-H
Vibrations
241
Aromatic Halogen Compounds
207
Methyl-Silicon Compounds, Si-CH3
241
References
207
Ethyl-Silicon Compounds
241
Alkyl-Silicon Compounds
241
Aryl-Silicon Compounds
241
16
Sulphur and Selenium Compounds
209
Si-O
Vibrations
246
Mercaptans,
-SH
209
Silicon- Nitrogen Compounds
246
C-S
and
S-S
Vibrations: Organic Sulphides,
~S,
Silicon-Halide Compounds
246
209
Hydroxyl-Silicon Compounds
246
Mercaptans,
-SH,
Disulphides,
-S-S-,
and
References
246
Polysulphides,
-(
-S-S
-)/1-
Compounds containing
S=O:
Organic Sulphoxides,
211
"S=O,
and
Sulphites,
-O-SO-O-
19
Boron Compounds
247
/
References
253
Contents
IX
20
The Near Infrared Region
254
Polyconjugated Molecules
272
Carbon-Hydrogen Groups
254 Resins
272
Oxygen
- Hydrogen Groups
255 Coatings and Alkyd Resins 273
Carbonyl Groups
255 Elastomers
273
Nitrogen-Hydrogen Groups
255
Plasticisers 273
Polymers 257
Strongest Band(s) in the Infrared Spectrum 273
Biological, Medical, and Food Applications
257 Strongest bands near
2940cm-
1
(~3.40Ilm)
and 274
References
258
1475cm-
1
(~6.78llm)
Strongest band near
1000cm-
1
(~IO.OOllm)
274
Strongest band near
llOOcm-
1
(~9.09Ilm)
274
21
Polymers - Macromolecules
259
Strongest band in the region
835-715
cm-
1
274
Introduction
259
(I
1.98-13.99
11m)
Pretreatment
of
Samples
261
Characteristic Absorption Patterns
of
Functional 274
Sample Preparation
262
Groups Present
in
Plasticisers
Basic Techniques - Liquid, Solution, Dispersion 262
Carbonyl groups
274
Dispersive Techniques 262
Carboxylic acids
274
Films, Solvent Cast, Hot Press. Microtome
262
Carboxylic acid salts 274
Attenuated Total Reflection, Multiple Internal 263
Ortho-Phthalates 274
Reflection and Other Reflection Techniques
Aliphatic esters 275
Pyrolysis. Microscope, etc.
263
Aromatic esters 276
Other Techniques 263
Sulphonamides, sulphates and sulphonates 276
Theoretical Aspects - Simplified Explanations 263
Sulphonic acid esters 276
General Introduction 263
Characteristic Bands of Other Commonly Found 276
Crystalline Polymers
264
Substances
Non-crystalline Polymers
265
Common Inorganic Additives and Fillers
276
Band Intensities 265
Carbonates 276
Applications - Some Examples
266
Sulphates
277
Introduction
266
Talc
277
Stereoregularity, Configurations and Conformations
267
Clays
277
Morphology - Lamellae and Spherulites 267
Titanium Dioxide
278
C=C
Stretching Band
267
Silica
278
Thermal and Photochemical Degradation 268
Antimony Trioxide
278
Polyethylene and Polypropylene 268
Infrared Flowcharts
278
Polystyrenes
269
References
281
Polyvinylchloride, Polyvinylidenechloride, 269
Polyvinylfluoride, and Polytetrafluoroethylene
Polyesters, Polyvinylacetate
270
22
Inorganic Compounds and Coordination Complexes
283
Polyamides and Polyimides
270
Ions
284
Polyvinyl Alcohol
271
Coordination Complexes
292
Polycarbonates
271
Isotopic Substitution
299
Polyethers
271
Coordination
of
Free Ions having Tetrahedral 299
Polyetherketone and Polyetheretherketone
271
Symmetry
Polyethersulphone and Polyetherethersulphone
271
Coordination
of
Free Ions having Trigonal-Planar
299
x Contents
Symmetry
Coordination
of
Free Ions having Pyramidal Structure
Coordinate Bond Vibration Modes
Structural Isomerism
Cis-trans isomerism
Lattice Water and Aquo Complexes
Metal-Alkyl
compounds
Metal Halides
Metal-n-Bond
and
Metal-a-Bond
Complexes - Alkenes, Alkynes, etc.
Alkenes
Alkynes
Cyclopentadienes
Metal-Cyano
and Nitrile Complexes
Ammine, Amido, Urea and Related Complexes
Metal Carbonyl Compounds
Metal-Acetylacetonato Compounds, Carboxylate
Complexes and Complexes Involving the Carbonyl
Group
Carboxylate Complexes and other Complexes Involving
Carbonyl Groups
Nitro-
(-N02)
and Nitrito-
(-ONO)
Complexes
Thiocyanato-
(-SCN)
and Isothiocyonato-
(-
NCS)
Complexes
Isocyanates, M- NCO
Nitrosyl Complexes
Azides,
M-N3'
Dinitrogen and Dioxygen Complexes
and Nitrogen Bonds
Hydrides
Metal Oxides and Sulphides
Glasses
Carbon Clusters
References
300
300
301
301
301
302
303
304
304
307
308
309
309
314
317
317
320
320
320
320
321
321
323
325
327
327
23 Biological Molecules - Macromolecules
Introduction
Sample Preparation
Carbohydrates
Cellulose and its Derivatives
Amino Acids
Free Amino Acid - NH
3
+ Vibrations
Free Amino Acid Carboxyl Bands
Amino Acid Hydrohalides
Amino Acid Salts
Nucleic Acids
"-
Amido Acids,
N-CO-"'COOH
/
Proteins and Peptides
Lipids
Bacteria
Food, Cells and Tissues
References
Appendix Further Reading
Index
328
328
328
328
329
329
332
332
332
332
333
333
333
335
338
339
340
341
343
List
of
Charts and Figures
Chart
1.1
Regions
of
strong solvent absorptions
in
the 7
Chart
17.1
Infrared - characteristic bands
of
phosphorus
230
infrared
compounds and groups
Chart
1.2
Regions
of
strong solvent absorptions for Raman
9
Chart
20.1
Near infrared region
256
Chart
1.3
Regions
of
strong solvent absorptions
in
the near
10
Chart
21.1
Infrared - polymer flowchart I
279
infrared regions Chart
21.2
Infrared - polymer flowchart
II
280
Chart
1.4
Negative correlation
13
Chart
22.1
Infrared - band positions of ions
284
Chart
1.5
Infrared - positions and intensities
of
bands
15
Chart
22.2
Infrared - band positions
of
hydrides
293
CharI
1.6
Infrared - characteristic bands
of
groups and
22
Chart
22.3
Infrared - band positions
of
complexes, ligands
295
compounds
and other groups
Chari
I.7
Raman - positions and intensities
of
bands
35
Chari
22.4
Transition metal halides stretching vibrations
308
Chart
3.1
Infrared - band positions
of
alkenes
70
Chart
22.5
Infrared - band positions
of
metal oxides and
324
Chart
10.1
Infrared - band positions
of
carbonyl groups
118
sulphides
Chart
11.1
Infrared - substituted benzenes
158
Chart
11.2
Raman - substituted benzenes
159
Figure
1.1
Vibration modes for
CH2
2
Chart
16.1
Infrared - characteristic bands
of
sulphur
210
Figure
11.1
Characteristic aromatic bands 900-600
cm-
1
157
compounds and groups
Figure
11.2
Overtone patterns of substituted benzenes
161
Figure
12.1
Overtone patterns
of
substituted pyridines
168
[...]... introduction to characteristic group frequencies so as to assist all who may need to interpret or examine infrared and Raman spectra The characteristic absorptions of functional groups over the entire infrared region, including the far and near regions, are given in tables as well as being discussed and amplified in the text A section dealing with spurious bands that may appear in both infrared and Raman spectra... The infrared and Raman data given in the correlation tables and charts have been derived empirically over many years by the careful and painstaking work of very many scientists The infrared or Raman spectrum of any given substance is interpreted by the use of these known group frequencies and thus it is possible to characterise the substance as one containing a given type of group or groups Although group. .. bonds and so the Raman spectrum can reveal information about the backbone of the structure of a molecule On the other hand, strong infrared bands are observed for polar groups 6 Bands of importance to a particular study may occur in regions where they are overlapped by the bands due to other groups, hence, by making use of the other technique (infrared or Raman) it is often possible to observe the bands... bands that are strong in infrared spectra are often weak in Raman spectra The opposite is also often true (Bands due to the stretching vibrations of symmetrical groups/molecules may be observed by using Raman, i.e infrared inactive bands may be observed by Raman The reverse is also true - Raman inactive bands may be observed by using infrared spectroscopy.) For many molecules, Raman activity tends to... Often bands which are weak or inactive in the infrared, such as those due to the stretching vibrations ofC=C, C-C, C=N, C-S, S-S, N=N and 0-0 functional groups, exhibit strong bands in Raman spectra Also, in Raman spectra, skeletal vibrations often give characteristic bands of medium-tostrong intensity which in infrared spectra are usually weak Although not always true, as a general rule, bands that... where the infrared spectrum of a sample gives weak bands for certain groups, or their vibrations may be infrared inactive, but, in either case, result in strong bands in the Raman spectra (For example, the C=C stretching vibration of acetylene is infrared inactive as there is no dipole change whereas a strong band is observed in Raman. ) Alternatively, it may be that strong, broad bands in the infrared. .. (confirmed by other information), or (b) although _ Infrared and Raman Characteristic Group Frequencies more than one type of the given functional group is present in the sample their absorption bands all coincide, or (c) although more than one type of the given functional group is present, all but one have an infrared inactive transition The shape of an absorption band can give useful information, such as indicating... the bands observed in the spectrum may vary in intensity with time Although all the bands may belong to the sample, and in that sense are not truly spurious, they can nonetheless still be baffling Infrared and Raman Characteristic Group Frequencies Crystal orientation In general the infrared radiation incident on a sample is partially polarised so that the relative intensities of absorption bands may... the sample and that of the known reference material If the absorption bands are the same (i.e in wavelength, relative intensities and shapes), or nearly so, then it is reasonable to assume that the sample and reference are either identical or very similar in molecular structure 10 Infrared and Raman Characteristic Group Frequencies Chart 1.3 Regions of strong solvent absorptions in the near infrared. .. amide I band Table 10.33 Ureas: other bands Table 10.34 Urethane N-H stretching vibrations Table 10.35 Urethane C=O stretching vibrations: amide I band Table 10.36 Urethane combination N-H deformation and C-N stretching vibrations (amide II band) and other bands Table 11.1 Aromatic =C-H and ring C=C stretching vibrations Table 11.2 Aromatic =C-H out-of-plane deformation vibrations and other bands in . (George)
Infrared and Raman characteristic group frequencies: tables and charts / George
Socrates. - 3rd ed.
p.
em.
Rev. ed. of: Infrared and Raman characteristic. positions
of
hydrides
293
CharI
1.6
Infrared - characteristic bands
of
groups and
22
Chart
22.3
Infrared - band positions
of
complexes, ligands
295
compounds
and other groups
Chari
I.7
Raman -
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