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Gauge Dependence of the S Molecular Orbital Space Decomposition of Optical Rotation

preprint
submitted on 28.10.2020, 18:25 and posted on 29.10.2020, 11:30 by Ty Balduf, Marco Caricato

Optical rotation (OR) is a foundational technique for the detection and characterization of chiral molecules, but it is poorly understood how the observed property relates to the structure of the molecule. Over the years, several schemes have been developed to de- compose the OR into more chemically intuitive contributions. In this paper, we introduce two alternative formulations of our previously developed S molecular orbital space decomposition. These new expressions use the Modified Velocity Gauge-Magnetic (MVG-M) and -Electric (MVG-E) definitions of OR, rather than the Length Gauge Magnetic (LG-M) definition used in the original paper. Comparing these formulations across a small set of previously studied chiral molecules, we find that these different definitions produce consistent physical interpretations of the OR. These results further confirm the robustness of the S methodology for the investigation of structure-property relationships in chiral molecules.

Funding

CHE-1650942

History

Email Address of Submitting Author

mcaricato@ku.edu

Institution

University of Kansas

Country

United States

ORCID For Submitting Author

0000-0001-7830-0562

Declaration of Conflict of Interest

No conflicts of interest.

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