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Exploring the optical activity tensor by anisotropic Rayleigh optical activity scattering

Zuber, G and Wipf, P and Beratan, DN (2008) Exploring the optical activity tensor by anisotropic Rayleigh optical activity scattering. ChemPhysChem, 9 (2). 265 - 271. ISSN 1439-4235

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Abstract

Rayleigh optical activity (RayOA) spectroscopy promises to provide an elegant and robust analytical method to probe molecular stereochemistry. A careful selection of RayOA variants such as right-angle depolarized ICP (incident circular polarization) or backscattering DCP1 (in-phase dual circular polarization) allows analysis of the anisotropic component of the scattered light. In this study, we show that calculated anisotropic Rayleigh optical activity quantities provide key advantages over isotropic chiroptical quantities (such as optical rotation and RayOA variants domi nated by isotropic invariants): 1) higher sensitivity for probing the chiroptical tensor G′, 2) reduced dependence on small geometry changes, and 3) much less stringent computational demand for predicting an accurate sign than for optical rotation. Moreover, the stereochemical information provided by anisotropic RayOA and its invariants can be used to develop chirality descriptors because of the apparent correlation between structure/stereochemistry and the sign and magnitude of the anisotropic Rayleigh optical activity quantities. © 2008 Wiley-VCH Verlag GmbH & Co. KGaA.


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Details

Item Type: Article
Status: Published
Creators/Authors:
CreatorsEmailPitt UsernameORCID
Zuber, G
Wipf, Ppwipf@pitt.eduPWIPF
Beratan, DN
Date: 1 February 2008
Date Type: Publication
Journal or Publication Title: ChemPhysChem
Volume: 9
Number: 2
Page Range: 265 - 271
DOI or Unique Handle: 10.1002/cphc.200700660
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 1439-4235
PubMed ID: 18219646
Date Deposited: 23 Jul 2013 15:53
Last Modified: 02 Feb 2019 15:57
URI: http://d-scholarship.pitt.edu/id/eprint/19350

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