VCD Spectroscopy for Organic Chemists: 1st Edition (Hardback) book cover

VCD Spectroscopy for Organic Chemists

1st Edition

By Philip J. Stephens, Frank J. Devlin, James R. Cheeseman

CRC Press

370 pages | 20 Color Illus. | 251 B/W Illus.

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Stimulated by the increasing importance of chiral molecules as pharmaceuticals and the need for enantiomerically pure drugs, techniques in chiral chemistry have been expanded and refined, especially in the areas of chromatography, asymmetric synthesis, and spectroscopic methods for chiral molecule structural characterization. In addition to synthetic chiral molecules, naturally occurring molecules, which are invariably chiral and generally enantiomerically enriched, are of potential interest as leads for new drugs.

VCD Spectroscopy for Organic Chemists discusses the applications of vibrational circular dichroism (VCD) spectroscopy to the structural characterization of chiral organic molecules. The book provides all of the information about VCD spectroscopy that an organic chemist needs in order to make use of the technique. The authors, experts responsible for much of the existing literature in this field, discuss the experimental measurement of VCD and the theoretical prediction of VCD. In addition, they evaluate the advantages and limitations of the technique in determining molecular structure.

Given the availability of commercial VCD instrumentation and quantum chemistry software, it became possible in the late 1990s for chemists to use VCD in elucidating the stereochemistries of chiral organic molecules. This book helps organic chemists become more aware of the utility of VCD spectroscopy and provides them with sufficient knowledge to incorporate the technique into their own research.


"An extremely well-written book that achieves the authors’ goal of being a comprehensive textbook. … I highly recommend [the book] as the textbook of choice on this useful topic."

Chemistry World, May 2013

Table of Contents

Introduction to Vibrational Circular Dichroism

The Experimental Measurement of Vibrational Absorption and Vibrational Circular Dichroism Spectra

Vibrational Absorption Measurement

VCD Measurement

IR Absorption and VCD Spectra of Specific Molecules



The Theory of IR and VCD Spectra

Ab Initio Methods

Molecular Orbital Theory

Application of Analytical Derivative DFT Techniques to the Calculation of Forces, Hessian, APTs, and AATs

Origin Dependence of the AATs

Classification of Basis Sets

Functionals for DFT

Computational Procedures

Integration Grids

IR and VCD Spectra Calculation

Conformational Analysis

Analyses of the IR and VCD Spectra of Conformationally Rigid Molecules




Determination of Absolute Configuration

Applications of VCD Spectroscopy to Organic Chemistry

Tröger’s Base

2-(1-Hydroxyethyl)-Chromen-4-One and Its 6-Br Derivative

The Supramolecular Tetramer of 2,2'-Dimethyl-Biphenyl-6,6'-Dicarboxylic Acid

Trans-Para-Methyl-Phenyl-Glycidic Acid

The Cytotoxic Sesquiterpene Natural Product, Quadrone

A Chiral Oxadiazol-3-One Calcium Channel Blocker

The Alkaloid Natural Product, Schizozygine

The Iridoid Natural Product, Plumericin

The Chiral Alkane, D3-Anti-Trans-Anti-Trans-Anti-Trans-Perhydrotriphenylene

The Isotopically Chiral Sulfoxide, Perdeuteriophenyl-Phenyl-Sulfoxide

The Sex Pheromone of the Obscure Mealybug

A Thia-Bridged Triarylamine Heterohelicene

Enone Precursor to Nor-Suberosenone and Nor-Suberosanone

About the Authors

Philip John Stephens and Frank J. Devlin are with the University of Southern California in Los Angeles. James R. Cheeseman works with Gaussian, Inc. in Wallingford, Connecticut.

Subject Categories

BISAC Subject Codes/Headings:
SCIENCE / Chemistry / Organic
SCIENCE / Chemistry / Industrial & Technical