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Calculating Natural Optical Activity of Molecules from First Principles

Authors
  • Srebro-Hooper, Monika
  • Autschbach, Jochen
Type
Published Article
Journal
Annual Review of Physical Chemistry
Publisher
Annual Reviews
Publication Date
May 05, 2017
Volume
68
Pages
399–420
Identifiers
DOI: 10.1146/annurev-physchem-052516-044827
Source
Annual Reviews
Keywords
License
Yellow

Abstract

Computations of natural optical activity (OA) from first principles (ab initio) have become indispensable in chiroptical studies of molecular systems. Calculations are used to assign absolute configurations and to analyze chiroptical data, providing a basis for understanding their origin as well as for assigning and predicting experimental results. In this article, methodology for OA computations is outlined and accompanied by a review of selected, mainly recent (ca. 2010–2016) achievements in optical rotation, electronic and vibrational circular dichroism, and Raman OA calculations. We discuss some important aspects of the computational models and methodological developments, along with recently proposed approaches to analyze and interpret OA parameters. We highlight applications of chiroptical computational methods in studies of helicenes and chiral nanoparticles.

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