Comprehensive Chiroptical Spectroscopy, Volume 1

This book provides an introduction to the important methods of chiroptical spectroscopy in general, and circular dichroism (CD) in particular, which are increasingly important in all areas of chemistry, biochemistry, and structural biology. The book can be used as a text for undergraduate and graduate students and as a reference for researchers in academia and industry, with or without the companion volume in this set. Experimental methods and instrumentation are described with topics ranging from the most widely used methods (electronic and vibrational CD) to frontier areas such as nonlinear spectroscopy and photoelectron CD, as well as the theory of chiroptical methods and techniques for simulating chiroptical properties. Each chapter is written by one or more leading authorities with extensive experience in the field.

Preface ix

Contributors xi

Part I Introduction 1

1 On the Interaction of Light with Molecules: Pathways to the Theoretical Interpretation of ChiropticalPhenomena 3
Georges H. Wagnière

Part II Experimental Methods and Instrumentation 35

2 Measurement of the Circular Dichroism of Electronic Transitions 37
John C. Sutherland

3 Circularly Polarized Luminescence Spectroscopy and Emission-detected Circular Dichroism 65
James P. Riehl and Gilles Muller

4 Solid-state Chiroptical Spectroscopy: Principles and Applications 91
Reiko Kuroda and Takunori Harada

5 Infrared Vibrational Optical Activity: Measurement and Instrumentation 115
Laurence A. Nafie

6 Measurement of Raman Optical Activity 147
Werner Hug

7 Nanosecond Time-resolved Natural and Magnetic Chiroptical Spectroscopies 179
David S. Kliger, Eefei Chen, and Robert A. Goldbeck

8 Femtosecond Infrared Circular Dichroism and Optical Rotatory Dispersion 203
Hanju Rhee and Minhaeng Cho

9 Chiroptical Properties of Lanthanide Compounds in an Extended Wavelength Range 221
Lorenzo Di Bari and Piero Salvadori

10 Near-infrared Vibrational Circular Dichroism: NIR-VCD 247
Sergio Abbate, Giovanna Longhi, and Ettore Castiglioni

11 Optical Rotation and Intrinsic Optical Activity 275
Patrick H. Vaccaro

12 Chiroptical Imaging of Crystals 325
John Freudenthal, Werner Kaminsky, and Bart Kahr

13 Nonlinear Optical Spectroscopy of Chiral Molecules 347
Peer Fischer

14 In Situ Measurement of Chirality of Molecules and Molecular Assemblies with Surface NonlinearSpectroscopy 373
Hong-fei Wang

15 Photoelectron Circular Dichroism 407
Ivan Powis

16 Magnetochiral Dichroism and Birefringence 433
G. L. J. A. Rikken

17 X-ray Detected Optical Activity 457
Jose Goulon, Andrei Rogalev, and Christian Brouder

18 Linear Dichroism 493
Alison Rodger

19 Electro-optical Absorption Spectroscopy 525
Hans-Georg Kuball and Matthias Stolte

Part III Theoretical Simulations 541

20 Independent Systems Theory for Predicting Electronic Circular Dichroism 543
Gerhard Raabe, Joerg Fleischhauer, and Robert W. Woody

21 Ab Initio Electronic Circular Dichroism and Optical Rotatory Dispersion: From Organic Molecules toTransition Metal Complexes 593
Jochen Autschbach

22 Theoretical Electronic Circular Dichroism Spectroscopy of Large Organic and SupramolecularSystems 643
Lars Goerigk, Holger Kruse, and Stefan Grimme

23 High-accuracy Quantum Chemistry and Chiroptical Properties 675
T. Daniel Crawford

24 Ab Initio Methods for Vibrational Circular Dichroism and Raman Optical Activity 699
Kenneth Ruud

25 Modeling of Solvation Effects on Chiroptical Spectra 729
Magdalena Pecul

26 Complexation, Solvation, and Chirality Transfer in Vibrational Circular Dichroism 747
Valentin Paul Nicu and Evert Jan Baerends

Index 783

Nina Berova is a Research Professor in the Department of Chemistry at Columbia University. She has been a coeditor of the journal Chirality (Wiley) since 1998.

Prasad L. Polavarapu is currently a Professor of Chemistry at Vanderbilt University.

Koji Nakanishi is one of the world's leading natural products chemists and was editor of the journal, The Chemical Record (Wiley). He retired from Columbia University in 2007, but continues to conduct research.

Robert W. Woody is an Emeritus Professor at Colorado State University.

The definitive guide to chiroptical spectroscopy

Providing an introduction to the methods of chiroptical spectroscopy, this two-volume set presents comprehensive coverage of the most important and up-to-date methods of dealing with chiral molecules, which can discriminate between left and right circularly polarized light. Addressing basic principles, instrumentation, and applications in the natural sciences, Comprehensive Chiroptical Spectroscopy is the only book of its kind to provide cutting-edge, in-depth coverage of recent developments and frontier topics in the field, looking at the most important applications of chiroptical spectroscopy to problems in organic and inorganic chemistry, biochemistry, and structural biology.

Topics covered in the first volume include:

• Electronic circular dichroism
• Optical rotatory dispersion
• Infrared vibrational circular dichroism
• Nonlinear chiroptical spectroscopy
• Raman optical activity
• Time-resolved spectroscopy
• X-ray-detected and photoelectron circular dichroism
• Imaging of crystals
• Theoretical simulation of chiroptical spectra
• And much more

With each chapter written by one or more leading authorities in the field, Comprehensive Chiroptical Spectroscopy presents the ideal tools needed to determine chiral molecular structures and associated molecular properties, making it a must-have for both students and researchers.