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

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.




Email Address of Submitting Author


University of Kansas


United States

ORCID For Submitting Author


Declaration of Conflict of Interest

No conflicts of interest.