Stephens P.J. VCD spectroscopy for organic chemists (Boca Raton, 2012). - ОГЛАВЛЕНИЕ / CONTENTS
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ОбложкаStephens P.J. VCD spectroscopy for organic chemists / P.J.Stephens, F.J.Devlin, J.R.Cheeseman. - Boca Raton: CRC Press/Taylor & Francis, 2012. - x, 360 p.: ill. - Bibliogr.: p.289-344. - Ind.: p.345-360. - ISBN 978-1-4398-2171-8
 

Оглавление / Contents
 
Preface ........................................................ ix

Chapter 1 Introduction to Vibrational Circular Dichroism ........ 1
References ...................................................... 8

Chapter 2  The Experimental Measurement of Vibrational 
Absorption and Vibrational Circular Dichroism Spectra .......... 13
Vibrational Absorption Measurement ............................. 13
VCD Measurement ................................................ 20
IR Absorption and VCD Spectra of Specific Molecules ............ 24
Camphor ........................................................ 25
α-Pinene ....................................................... 29
Conclusions .................................................... 35
References ..................................................... 46

Chapter 3  The Theory of IR and VCD Spectra .................... 49
References ..................................................... 58

Chapter 4  Ab Initio Methods ................................... 59
Molecular Orbital Theory ....................................... 60
Application of Analytical Derivative DFT Techniques to the
Calculation of Forces, Hessian, APTs, and AATs ................. 63
Origin Dependence of the AATs .................................. 66
Classification of Basis Sets ................................... 67
Functionals for DFT ............................................ 69
Computational Procedures ....................................... 71
Integration Grids .............................................. 73
IR and VCD Spectra Calculation ................................. 73
References ..................................................... 76

Chapter 5  Conformational Analysis ............................. 81
References .................................................... 114

Chapter 6  Analyses of the IR and VCD Spectra of 
Conformationally Rigid Molecules .............................. 115
Camphor ....................................................... 116
α-Pinene ...................................................... 130
Methyloxirane ................................................. 146
Conclusions ................................................... 161
Determination of Absolute Configuration ....................... 162
References .................................................... 165

Chapter 7  Applications of VCD Spectroscopy to Organic 
Chemistry ..................................................... 167
Introduction .................................................. 167
   References ................................................. 169
Tröger's Base ................................................. 171
   References ................................................. 185
2-(l-Hydroxyethyl)-Chromen-4-One and Its 6-Br Derivative ...... 186
   Experimental IR and VCD Spectra ............................ 187
   Conformational Analysis .................................... 188
   Analysis of the IR and VCD Spectra ......................... 191
   References ................................................. 194
The Supramolecular Tetramer of 2,2'-Dimethyl-Biphenyl-6,6'-
Dicarboxylic Acid ............................................. 194
   References ................................................. 199
Trans-Para-Methyl-Phenyl-Glycidic Acid ........................ 199
   Conformational Analysis .................................... 200
   Analysis of the IR and VCD Spectra ......................... 202
   References ................................................. 206
The Cytotoxic Sesquiterpene Natural Product, Quadrone ......... 206
   Conformational Analysis .................................... 207
   Analysis of the IR and VCD Spectra ......................... 209
   References ................................................. 216
A Chiral Oxadiazol-3-One Calcium Channel Blocker .............. 219
   References ................................................. 225
The Alkaloid Natural Product, Schizozygine .................... 225
   Experimental IR and VCD Spectra ............................ 225
   Conformational Analysis .................................... 225
   Calculated IR and VCD Spectra .............................. 228
   References ................................................. 231
The Iridoid Natural Product, Plumericin ....................... 232
   Experimental IR and VCD Spectra ............................ 232
   Conformational Analysis .................................... 233
   Calculated IR and VCD Spectra .............................. 236
   References ................................................. 239
The Chiral Alkane, D3-Anti-Trans-Anti-Trans-Anti-Trans-
Perhydrotriphenylene .......................................... 240
   References ................................................. 254
The Isotopically Chiral Sulfoxide, Perdeuteriophenyl-Phenyl-
Sulfoxide ..................................................... 256
   Experimental IR and VCD Spectra ............................ 257
   Conformational Analysis .................................... 257
   Analysis of the IR and VCD Spectra ......................... 258
   References ................................................. 260
The Sex Pheromone of the Obscure Mealybug ..................... 262
   References ................................................. 263
A Thia-Bridged Triarylamine Heterohelicene .................... 264
   Reference .................................................. 269
Enone Precursor to Nor-Suberosenone and Nor-Suberosanone ...... 272
   Conformational Analysis .................................... 273
   Analysis of the IR and VCD Spectra ......................... 274
   References ................................................. 286
Conclusions ................................................... 287

Bibliography .................................................. 289
Index ......................................................... 345


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