Modeling Complex Solvent Effects on the Optical Rotation of Chiral Molecules: A Combined Molecular Dynamics and Density Functional Theory Study
Author:
Affiliation:
1. Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, United States
2. Molecular Sciences Software Institute, 1880 Pratt Drive, Suite 1100, Blacksburg, Virginia 24060, United States
Funder
Division of Chemistry
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.1c00803
Reference58 articles.
1. Molecular Light Scattering and Optical Activity
2. Modeling solvent effects on chiroptical properties
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4. The Ab Initio Calculation of Optical Rotation and Electronic Circular Dichroism
5. Polarizable continuum model study of solvent effects on electronic circular dichroism parameters
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