21. AB Initio Electronic Circular Dichroism and Optical Rotatory Dispersion: From Organic Molecules to Transition Metal Complexes

  1. Nina Berova2,
  2. Prasad L. Polavarapu3,
  3. Koji Nakanishi2 and
  4. Robert W. Woody4
  1. Jochen Autschbach

Published Online: 31 JAN 2012

DOI: 10.1002/9781118120187.ch21

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

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

How to Cite

Autschbach, J. (2011) AB Initio Electronic Circular Dichroism and Optical Rotatory Dispersion: From Organic Molecules to Transition Metal Complexes, in Comprehensive Chiroptical Spectroscopy: Instrumentation, Methodologies, and Theoretical Simulations, Volume 1 (eds N. Berova, P. L. Polavarapu, K. Nakanishi and R. W. Woody), John Wiley & Sons, Inc., Hoboken, NJ, USA. doi: 10.1002/9781118120187.ch21

Editor Information

  1. 2

    Department of Chemistry, Columbia University, New York, New York, USA

  2. 3

    Department of Chemistry, Vanderbilt University, Nashville, Tennessee, USA

  3. 4

    Department of Biochemistry and Molecular Biology, Colorado State University, Fort Collins, Colorado, USA

Author Information

  1. Department of Chemistry, University at Buffalo, The State University of New York, Buffalo, New York, USA

Publication History

  1. Published Online: 31 JAN 2012
  2. Published Print: 22 DEC 2011

ISBN Information

Print ISBN: 9781118012932

Online ISBN: 9781118120187

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Keywords:

  • ab initio electronic CD;
  • optical rotatory dispersion;
  • organic, to transition metal complexes

Summary

This chapter contains sections titled:

  • Introduction

  • Calculating ECD and ORD Starting from First Principles

  • ECD and ORD Calculations for Organic Molecules

  • Metal Complexes and Metal Clusters

  • Concluding Remarks

  • Acknowledgments

  • References