Comprehensive Chiroptical Spectroscopy, Volume 1: Instrumentation, Methodologies, and Theoretical Simulations

The definitive guide to chiroptical spectroscopy

Providing an introduction to the methods of chiropticalspectroscopy, this two–volume set presents comprehensive coverageof the most important and up–to–date methods of dealing with chiralmolecules, which can discriminate between left and right circularlypolarized light. Addressing basic principles, instrumentation, andapplications in the natural sciences, Comprehensive ChiropticalSpectroscopy is the only book of its kind to providecutting–edge, in–depth coverage of recent developments and frontiertopics in the field, looking at the most important applications ofchiroptical spectroscopy to problems in organic and inorganicchemistry, 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 inthe field, Comprehensive Chiroptical Spectroscopy presentsthe ideal tools needed to determine chiral molecular structures andassociated molecular properties, making it a must–have for bothstudents and researchers.

Comprehensive Chiroptical Spectroscopy, Volume 1

PREFACE ix

CONTRIBUTORS xi

PART I INTRODUCTION 1

1 ON THE INTERACTION OF LIGHT WITH MOLECULES: PATHWAYS TO THETHEORETICAL INTERPRETATION OF CHIROPTICAL PHENOMENA 3
Georges H. Wagnière

PART II EXPERIMENTAL METHODSANDINSTRUMENTATION 35

2 MEASUREMENT OF THE CIRCULAR DICHROISM OF ELECTRONICTRANSITIONS 37
John C. Sutherland

3 CIRCULARLY POLARIZED LUMINESCENCE SPECTROSCOPY ANDEMISSION–DETECTED CIRCULAR DICHROISM 65
James P. Riehl and Gilles Muller

4 SOLID–STATE CHIROPTICAL SPECTROSCOPY: PRINCIPLES ANDAPPLICATIONS 91
Reiko Kuroda and Takunori Harada

5 INFRARED VIBRATIONAL OPTICAL ACTIVITY: MEASUREMENT ANDINSTRUMENTATION 115
Laurence A. Nafie

6 MEASUREMENT OF RAMAN OPTICAL ACTIVITY 147
Werner Hug

7 NANOSECOND TIME–RESOLVED NATURAL AND MAGNETIC CHIROPTICALSPECTROSCOPIES 179
David S. Kliger, Eefei Chen, and Robert A. Goldbeck

8 FEMTOSECOND INFRARED CIRCULAR DICHROISM AND OPTICAL ROTATORYDISPERSION 203
Hanju Rhee and Minhaeng Cho

9 CHIROPTICAL PROPERTIES OF LANTHANIDE COMPOUNDS IN AN EXTENDEDWAVELENGTH RANGE 221
Lorenzo Di Bari and Piero Salvadori

10 NEAR–INFRARED VIBRATIONAL CIRCULAR DICHROISM: NIR–VCD247
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 ANDMOLECULAR ASSEMBLIES WITH SURFACE NONLINEAR SPECTROSCOPY 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 CIRCULARDICHROISM 543
Gerhard Raabe, Joerg Fleischhauer, and Robert W. Woody

21 AB INITIO ELECTRONIC CIRCULAR DICHROISM AND OPTICALROTATORY DISPERSION: FROM ORGANIC MOLECULES TO TRANSITION METALCOMPLEXES 593
Jochen Autschbach

22 THEORETICAL ELECTRONIC CIRCULAR DICHROISM SPECTROSCOPY OFLARGE ORGANIC AND SUPRAMOLECULAR SYSTEMS 643
Lars Goerigk, Holger Kruse, and Stefan Grimme

23 HIGH–ACCURACY QUANTUM CHEMISTRY AND CHIROPTICAL PROPERTIES675
T. Daniel Crawford

24 AB INITIO METHODS FOR VIBRATIONAL CIRCULAR DICHROISMAND RAMAN OPTICAL ACTIVITY 699
Kenneth Ruud

25 MODELING OF SOLVATION EFFECTS ON CHIROPTICAL SPECTRA729
Magdalena Pecul

26 COMPLEXATION, SOLVATION, AND CHIRALITY TRANSFER INVIBRATIONAL CIRCULAR DICHROISM 747
Valentin Paul Nicu and Evert Jan Baerends

INDEX 783

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

Prasad L. Polavarapu is currently a Professor ofChemistry at Vanderbilt University.

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

Robert W. Woody is an Emeritus Professor at ColoradoState University.