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SPECTROSCOPY,
VOLUME I
RAMAN
SPECTROSCOPY,
VOLUME I
Principles and Applications in
Chemistry, Physics, Materials
Science, and Biology
Part 1: Principles
GÜNTER G. HOFFMANN
Raman Spectroscopy, Volume I: Principles and Applications in Chemistry,
Physics, Materials Science, and Biology
DOI: 10.5643/9781945612015
10 9 8 7 6 5 4 3 2 1
KEYWORDS
HORIBA 38
DeltaNu/Intevac 38
Metrohm 38
B&W Tek 38
BioTools 38
Raman Microscopes 39
5.3.11 Azines 83
5.3.12 Azo Compounds 84
5.3.13 Nitriles 85
5.3.14 Cyanides 85
5.3.15 Rhodanides 85
5.3.16 Azides 86
5.4 Sulfur-Containing Aliphatic Compounds 86
5.4.1 Thiols 86
5.4.2 Sulfides 86
5.4.3 Disulfides 87
5.4.4 Polysulfides 89
5.4.5 Thiocarboxylic Acids and Derivatives 89
5.4.6 Thionyl Compounds 89
5.4.7 Sulfonyl Compounds 90
5.5 Benzene and Its Derivatives 91
5.5.1 Aromatic Halogen Compounds 96
5.5.2 Monosubstituted Benzene Derivatives 97
5.5.3 Disubstituted Benzene Derivatives 98
ortho-Disubstituted Benzene Derivatives 98
meta-Disubstituted Benzene Derivatives 101
para-Disubstituted Benzene Derivatives 102
5.5.4 Trisubstituted Benzene Derivatives 103
1,2,4-Trisubstituted Benzene Derivatives 104
1,3,5-Trisubstituted Benzene Derivatives 105
5.5.5 Tetrasubstituted Benzene Derivatives 106
1,2,3,4-Tetrasubstituted Benzene
Derivatives 106
1,2,3,5-Tetrasubstituted Benzene
Derivatives 107
1,2,4,5-Tetrasubstituted Benzene
Derivatives 107
5.5.6 Pentasubstituted Benzene Derivatives 108
5.5.7 Hexasubstituted Benzene Derivatives 109
5.5.8 Naphthalenes 110
5.5.9 Anthracenes and Phenanthrenes 110
5.6 Heterocycles 111
5.6.1 Three-Membered Rings 111
5.6.2 Four-Membered Rings 112
5.6.3 Five-Membered Rings 113
Pyrrolidine 114
Tetrahydrothiophene 115
Silacyclopentane 115
xii • Contents
Germylcyclopentane 115
Selenacyclopentane 116
5.6.4 Six-Membered Rings 117
Pyridine117
Triazine 118
References 121
About The Author 139
Index 141
Prospective Content of
Volume 2 – Applications
Introduction
Figure 1.1. First day cover honoring Sir Chandrasekhara Venkata Raman.
Raman used. The stamp shows Raman’s portrait, his signature, the Raman
spectrum of carbon tetrachloride, and a diamond.
The interest in Raman spectroscopy is not diminished till now: a search
for 2017 provided 18,000 papers with the word Raman in the title, keywords,
or abstract; for the first five months of 2018, already more than 7,000 Raman
papers can be found. This is due to the large portfolio of techniques related
to Raman spectroscopy available today. So the first volume of this work de-
scribes the theory and practice of the parent technique, whereas the more
complicated techniques are detailed in the second volume.
This book covers the literature until May 2018.
A number of excellent books and reviews about the Raman effect and
related subjects have been published and are used throughout this book.
Raman Libraries
A few libraries of Raman spectra are available, some free, but most of
them have to be bought or paid per spectrum (descriptions taken from the
website of the companies). Some of the libraries (but not all) are described
below.
https://assets.thermofisher.com/TFS-Assets/CAD/Specification-
Sheets/D02332~.pdf
2. FT-Raman Forensic Library
This library is designed to assist forensic scientists and investiga-
tors in fast and easy identification of common street drugs. It con-
tains a collection of 175 common drugs and related compounds
frequently encountered in forensic analysis. It contains spectra of
controlled substances, common contaminants, and “cutting” agents.
The Raman technique provides a unique benefit in forensic science
because sample analysis can be completed directly through plastic
bags and glass containers.
http://www.thermo.com.cn/Resources/200802/productPDF_
2080.pdf
3. Cayman Chemical Raman Library
This library, containing 187 spectra, includes synthetic cannabi-
noids, synthetic cathinones, synthetic piperazines, and tryptamines,
which are the basis for newer drugs of abuse such as spice, bath
salts, legal ecstasy, and novel psychoactive drugs.
http://www.thermofisher.com/order/catalog/product/834-105000
4. National Institute of Advanced Industrial Science and Technol-
ogy (AIST) Spectral Database for Organic Compounds (SDBS)
A total of 3,573 Raman spectra of organic compounds are available.
http://sdbs.db.aist.go.jp/sdbs/cgi-bin/cre_index.cgi
5. FT-Raman Spectra of a Variety of Organic and Inorganic Com-
pounds, Bruker/Merck
A total of 3661 FT-Raman spectra of organic compounds and 353
FT-Raman spectra of inorganic compounds are available in this
Bruker/Merck collection (Product Note S14-09/09).
https://www.bruker.com
6. Know It All Raman Spectral Library
Bio-Rad produced high-quality Raman spectral databases with
their renowned Sadtler databases. The KnowItAll Raman Spectral
Library offers access to over 24,000 Raman spectra.
http://www.bio-rad.com/de-de/product/raman-spectral-databases?
ID=N0ZXPS4VY
7. FDM
FDM publishes FTIR, attenuated total reflection/FTIR and Raman
libraries. Separate Raman libraries can be obtained for polymers,
retail adhesives and sealants, plastic, organics, and inorganics. To-
gether the Raman libraries contain 3,050 spectra measured with
780 nm excitation and a spectral range of 3,417–200 cm–1.
http://www.fdmspectra.com
Introduction • 5
8. S.T. Japan-USA
New Raman spectra are continuously added to the Raman Spectral
Libraries. The complete collection contains 14,213 Raman spectra.
The samples were measured with an excitation laser wavelength of
1064, 785, 532, or 488 nm and covering a spectral range from 4,000
to 200 cm–1.
http://www.stjapan-usa.com
The websites mentioned have been last accessed in June 2018. We
cannot take responsibility for the content of the websites whose
links are refered to in this book.
Author Index
A Berlizov, A., 37
Abramczyk, H., 59, 96 Bernath, B., 35
Agrawal, Y.K., 3 Blumenfeld, S.M., 54
Ahlrichs, R., 84 Bogomolov, A.M., 94, 95, 97,
Al-Omary, F., 114 100–103
Al-Saadi, A.A., 114 Bougeard, D., 110
An, N.T.T., 117 Braden, D.A., 104
Anderson, L.R., 63 Brandan, S.A., 74
Angell, C.L., 72 Brandmüller, J., 84
Anitha, R., 98 Brandt, H.D., 107
Annamalai, A., 57 Brennecke, S., 87–90
Applin, D., 110 Brittain, E.F.H., 2
Aracena, A., 96, 98 Brozek-Pluska, B., 59, 96
Arenas, J.F., 116 Bulayev, Y., 31
Arivazhagan, M., 90 Bulkin, B.J., 3
Arjunan, V., 98 Burikov, S.A., 60, 62
Asher, S.A., 28 Burneau, A., 71
Atkins, P.W., 2 Bush, S.F., 74, 83
Buzykin, B.I., 83
B
Baglin, F.G., 74 C
Bailey, G.F., 71 Caldow, G.L., 86
Bailey, R.T., 108 Califano, S., 2, 94
Balabin, R.M., 45, 46 Campos-Vallette, M., 96, 98
Baraban, J.H., 63 Catalan, C.A.N., 74
Baranska, M., 70, 71 Celis, F., 96, 98
Barone, V., 14 Chain, F., 74
Barrow, G.M., 112 Chalmers, J.M., 2, 30
Bassi, D., 51 Changala, P.B., 63
Becke, A.D., 14 Chase, B., 28, 30
Becucci, M., 94 Cheeseman, J.R., 14
Bell, S., 58, 59 Chen, G.Q., 60
Bender, J.S., 94 Chiş, V., 117
Bentley, F.F., 2, 3, 45, 48, 53, Christe, K.O., 63
61, 65–68, 75, 77, 93, 95, Cinar, M., 116
103, 110 Clark, R.J.H., 48, 49
142 • Author Index
Poirier, P., 82 S
Pommier, C.J.S., 31 Sabathy, R., 85
Pongratz, A., 72 Sakhaee, N., 45, 47
Poole, H.G., 91 Sali, D., 36
Prabavathi, N., 116 Salzer, R., 87–90
Prabhu, T., 109 Sanga, J.J., 60
Prasad, R., 116 Sasaki, S., 42, 48, 49
Prasath, M., 116 Sathya, B., 116
Prigge, H., 111 Scalmani, G., 14
Puranik, P.G., 57 Schawartz, J., 105
Scheithauer, S., 87
Scherer, J.R., 96, 102–104,
Q
106, 107
Qiu, S., 74
Schlegel, H.B., 14
Quiles, F., 71
Schrader, B., 3, 15, 31, 33, 34,
78, 110
R Schrötter, H.W., 84
Rabinovich, D., 1 Schwartz, M., 50
Radom, L., 14 Scott, D.W., 86, 87
Ramachandran, J., 86 Scuseria, G.E., 14
Ramalingam, S., 77, 101, 102 Searles, S., 112
Raman, C.V., 7 Sham, L.J., 14
Ramana Rao, G., Sharma, S.K., 60
103, 104, 106 Sheinker, Y.N., 86
Rank, D.H., 50 Shen, S.Y., 67
Ranson, P., 94 Shepherd, G.G., 58
Rao, C.N.R., 86 Sheppard, N., 89
Rao, Z.F., 64 Shigorin, D.N., 82
Ratcliffe, C.T., 63 Shimanouchi, T., 49, 75
Reader, J., 24 Shimizu, H., 42, 48, 49
Reddy, B.V., 116 Simon, F., 35
Reddy, S.P., 54 Skrabal, R., 85
Reder, T.L., 59 Smekal, A., 7
Redlich, O., 50 Smith, D.C., 80
Reitz, A.W., 85, 111, 112 Smith, R.J.D., 72
Revaprasadu, N., 79 Smithson, L.D., 2
Rippon, D.M., 48, 49, 51 Snatzke, G., 34
Robb, M.A., 14 Socrates, G., 3
Rodewald, B.W., 112 Sohar, P., 105
Romanko, J., 54 Song, X.S., 60
Romano, E., 74 Song, Y., 115
Rosmus, P., 87 Sosibo, N.M., 79
Rosser, S.E., 51 Soti, F., 105
Rozek, A.L., 2 Speirs, G.K., 48, 49
Rud Nielsen, J., 107 Spiekermann, M., 110
Author Index • 147
Srinivas, G.N., 50 V
Stamm, R.F., 116 Vagnini, M., 36
Stammreich, H., 50, 51 Van Alsenoy, C., 114
Stanton, J.F., 63 Vandenabeele, P., 3
Stec, F.F., 59 Varsanyi, G., 105
Steele, D., 105, 106, 107 Varsányi, G., 3
Steger, E., 87 Venkateswarlu, K., 60
Steudel, R., 90 Venkatram Reddy, B., 103,
Stewart, J.E., 78 104, 106
Stricks, W., 50 Vera, L., 96, 98
Sugahara, K., 48, 49 Verma, S.P., 68, 71
Sugahara, T., 48, 49 Vinod, K.S., 96
Sundaraganesan, N., 116
Sundaram, S., 49 W
Suzuki, I., 49, 75 Waddington, G., 86
Suzuki, M., 108, 110 Wagner, J., 48, 49
Syrkin, Y.K., 82, 86 Waliszewska, G., 59, 96
Szasz, G., 87 Wallach, D.F.H., 68, 71
Szymanski, P., 110 Wang, H., 60
War, J.A., 114
Watabe, H., 29
T
Weber, B., 87–90
Tabbert, B., 29
Weckherlin, S., 84
Tahara, T., 104
Wells, C.H.J., 2
Tanaka, N., 71
Welsh, H.L., 54, 58
Tarakeshwar, P., 71
Whiffen, D.H., 106, 107
Tavares, Y., 51
Wiberley, S.E., 2
Taylor, R.C., 74
Wieser, H., 62
Thomas, N.C., 1
Willis, J.N., 51, 113
Thomas, T.R., 58
Wilson, E.B., 3
Thompson, H.W., 85, 86
Wittek, H., 82
Tocon, I.L., 116
Wood, R.W., 50
Torres, E.M., 115
Woodward, L.A., 3, 60
Träger, F., 3
Wu, N.N., 112
Traikov, K., 115
Wu, Y.H., 42, 48, 49
Troepol’skaya, T.V., 83
Trucks, G.W., 14
X
Turner, J.J., 63
Xie, S.T., 115
Tuschel, D., 28
Tuschel, D.D., 28
Y
Yamaguchi, T., 11
U Yamakita, Y., 95
Uchida, T., 48 Yamamoto, S., 29
Ulic, S.E., 87 Yang, H.F., 98
Urena, F.P., 60, 115 Yang, X.Y., 64
148 • Author Index
A rhodanides, 85–86
Acetamide, 75 oxygen-containing
Acetamidines, 82 acetals, 62–63
Acetone oxime, 83 alcohols, 59–62
Acetonitrile, 85 aldehydes, 64–67
Acrylonitriles, 84 carboxylic acids, 67–71
Acyclic aliphatic compounds, cyclic anhydrides, 72
42–43 esters, 72
Adamantan-1-yl-5-(4-nitrophenyl)- ethers, 62
1,3,4-oxadiazole, 2-, 114 ketones, 64–67
Aliphatic carbon compounds lactones, 72–74
alkanes, 41–45 peroxides, 63–64
alkenes, 54–58 sulfur-containing
alkines, 58–59 disulfides, 87–89
cycloalkanes, 45–46 polysulfides, 89
haloalkanes, 46–53 sulfides/thiaalkanes, 86–87
Aliphatic compounds sulfonyl compounds,
nitrogen-containing 90–91
amides, 75–78 thiocarboxylic acids, 89
amidines, 82–83 thiols, 86
amines, 74–75 thionyl compounds, 89–90
azides, 86 Alkanes, 41–45
azines, 83–84 acyclic aliphatic compounds,
azo compounds, 84 42–43
cyanides, 85 Alkenes, 54–58
hydrazones, 83 allenes, 57–58
imines, 82 disubstituted, 54–55
lactams, 79–80 monosubstituted, 54–55
nitrates, 82 1,1-dialkyl, 56
nitriles, 85 1,2-cis-dialkyl-substituted, 56
nitrites, 82 1,2-trans-dialkyl-substituted, 57
nitroalkanes, 80–82 tetraalkylsubstituted, 57
oximes, 83 trialkylsubstituted, 57
150 • COMPOUND INDEX
E M
Ethanol, 60 Melamine, 117
Ethyl acetate, 72 Menthol, (1R,2S,5R)-(-)-, 60
Ethyl amine, 75 Meta-disubstituted benzenes, 100
Ethyl rhodanide, 86 Methanal azine, 83
Ethylene, 54 Methane, 19
Ethylene oxide, 110 Methoxybenzonitrile, m-, 96, 98
Ethylene sulfide, 110 Methoxybenzonitrile, o–, 96, 98
Methoxybenzonitrile, p-, 96, 98
F Methyl-1-butyne, 3-, 58
Fluoro-3-nitrobenzene, 1-, 101 Methyl-2-pyrrolidinone, N-, 79
Fluorobenzene, 1,2,3,4,5-penta, Methyl-2-thiabutane, 3-, 86
108 Methyl amine, 75
Fluorobenzene, penta, 106 Methyl fluoride, 49
Fluorocyclobutane, 51 Methyl rhodanide, 86
Fluoromethane, 48 Methylbenzene, penta, 106
Fluorotrichloromethane, 50
Formamidines, 82 N
Naphthalene, 108
G Naphthalene, 2,3-dimethyl, 109
Germylcyclopentane, 113–114 Nitrileoxides, 84
Glucono-delta-lactone, D-, 74 Nitromethane, 80
Nitrotoluene, 4-, 102
H
Haloalkanes, 46–53 O
Heptane, n-, 43 Ortho-disubstituted benzenes,
Heterocycles 97–100
five-membered rings, 112–115
four-membered rings, 111 P
six-membered rings, 115–118 Para-disubstituted benzenes,
three-membered rings, 110 101–102
Hexachlorobenzene, 107 Pentachlorobenzene, 106
Hexafluorobenzene, 107 Pentafluorobenzene, 106
Hexathiaadamantane, 10-, 87 Pentafluorobromobenzene, 108
Hexyl amine, n-, 75 Pentafluorochlorobenzene, 108
Hydrazones, 83 Pentafluoroiodobenzene, 108
Hydrogen peroxide, 63 Pentamethylbenzene, 106
Pentane, n-, 45
I Perfluorodimethyl
Indene, 99 trithiocarbonate, 87
Indium antimonide, 30 Phenyl-2-propynol-1, 3-, 59
Isobenzofuran, 74 Phenyl-3-butynol-1, 4-, 59
Isonitriles, 84 Phenyl Δαβ-butenolide, β-, 74
Isopropyl amine, 75 Phenylacetylene, 59, 96
Isothiocyanates, 86 Propanethiol, 2-, 86
152 • Compound Index
B CD4, 42
BrDC=CDBr, cis-, 57 (CF3)COOC(CF3), 63
BrDC=CDBr, trans-, 57 CF3OOCl, 63
BrHC=CHBr, cis-, 57 (CF3S)2C=S, 87
BrHC=CHBr, trans-, 57 CF4, 48
CF4 hydrate, 49
C CH2Br2, 51
C6Cl2D4, o-, 96 CH2BrI, 51
C6Cl2D4, p-, 96 CH2Cl2, 49
C6Cl2H4, m-, 96 CH2F2, 48
C6Cl2H4, o-, 96 CH2I2, 51
C6Cl2H4, p-, 96 (CH3)2C=N–OH, 83
C6Cl3D3, 1,2,3-, 102 CH3-SO2-NH2, 91
C6Cl3H3, 1,2,3-, 102 CH3CH=N–N=CHCH3, 83
C6Cl3H3, 1,2,4-, 103 CH3F, 48
C6Cl5H, 106 CH3I, 48
C6Cl6, 107 CH4, 42
C6F3Cl3, 107 CHBr3, 51
C6F3H3, sym-, 104 CHBrI2, 51
C6F5Br, 108 CHDCl2, 49
C6F5Cl, 108 CHF2Cl, 49
C6F5I, 108 CHF3, 49
C6F6, 104, 107 CHI3, 51
C6H4C2, p-, 102 CI4, 51
C6X3H3, 1,3,5-, 104 CO(NH2)2, 78
C8H6O2, 74 CS2, 60
CBr4, 51
CCl4, 12, 15, 19, 60 F
CD2Cl2, 49 F12CH3, 49
CD3I, 48 F13CH3, 49
154 • Formula Index
H H2O2, 63
H12CCl3, 49 H−Cl, 19
H13CCl3, 49
H2N–CO–NH2, 77 S
H–C≡C–H, 19 SOCl2, 90
Subject Index
A semiconductor, 30–31
Ab initio calculations, 13–15 silicon, 30
Abbe’s law, 1 Diode array detector, 29
Analyzer, 15 DXR 2 Raman microscope, 39
Anti-Stokes, 9–11
Array detectors, 31 E
Aspherical lens, 31 Edge filter, 28
Explosives, 28
B External cavity, 27
B&W Tek NanoRam, 38
Back-thinned CCD, 31 F
Boltzmann’s law, 9 Fiber optical probe, 33
Books and reviews, 2–3 Filters, 28
Bruker BRAVO, 37–38 First day cover, 1–2
Bruker MultiRAM, 35 FirstDefender RM, 37
Bruker Senterra II, 39 Fourier transform (FT)
spectrometer, 34
C Frequency scaling factor, 14
Charge-coupled device (CCD),
29–31 G
Classical theory, 11–13 Germanium detectors, 30
Cuvette
rectangular, 31–32 H
spherical, 31–32 Handheld Raman spectrometers,
Czerny-Turner monochromator, 28 36–38
B&W Tek NanoRam, 38
D BioTools, 38
Deformation vibrations, 43 Bruker, 37–38
DeltaNu/Intevac, 38 DeltaNu/Intevac, 38
Detector, 29–31 HORIBA, 38
diode array, 29 Metrohm Instant Raman
germanium, 30 Analyzers, 38
InGaAs, 30 Raman microscopes, 39
photomultiplier, 29 Thermo Scientific, 37
156 • Subject Index
R
Raman libraries, 3–5
Raman microscopes, 39
OTHER TITLES IN OUR MATERIALS CHARACTERIZATION
AND ANALYSIS COLLECTION
C. Richard Brundle, Editor
• Auger Electron Spectroscopy: Practical Application to Materials Analysis
and Characterization of Surfaces, Interfaces, and Thin Films by John Wolstenholme
• A Practical Guide to Transmission Electron Microscopy: Fundamentals by Zhiping Luo
• Secondary Ion Mass Spectrometry: Applications for Depth Profiling and Surface
Characterization by Fred A. Stevie
• Spectroscopic Ellipsometry: Practical Application to Thin Film Characterization
by Harland G. Tompkins and James N. Hilfiker
• The Practice of TOF-SIMS: Time of Flight Secondary Ion Mass Spectrometry
by Alan M. Spool
• X-Ray Fluorescence Spectrometry and Its Applications to Archaeology:
An Illustrated Guide by Mary Kate Donais and David B. George
Momentum Press is actively seeking collection editors as well as authors. For more
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