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Quantum Chemistry

Atomic contributions to the optical rotation angle as a quantitative probe of molecular chirality.

PubMed
Authors: Kondru RK, Wipf P, Beratan DN

Year

1998

Paper ID

13433

Status

Peer-reviewed

Abstract Read

~2 min

Abstract Words

112

Citations

141

Abstract

Chiral molecules are characterized by a specific rotation angle, the angle through which plane-polarized light is rotated on passing through an enantiomerically enriched solution. Recent developments in methodology allow computation of both the sign and the magnitude of these rotation angles. However, a general strategy for assigning the individual contributions that atoms and functional groups make to the optical rotation angle and, more generally, to the molecular chirality has remained elusive. Here, a method to determine the atomic contributions to the optical rotation angle is reported. This approach links chemical structure with optical rotation angle and provides a quantitative measure of molecular asymmetry propagation from a center, axis, or plane of chirality.

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  • This paper contributes to the Quantum Chemistry research area in the Quantum Articles archive.
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  • Chiral molecules are characterized by a specific rotation angle, the angle through which plane-polarized light is rotated on passing through an enantiomerically enriched solution.

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References & Citation Signals

[1] DOI https://doi.org/10.1126/science.282.5397.2247 [2] Publisher https://pubmed.ncbi.nlm.nih.gov/9856945/

Local Citation Graph (Related-Paper Links)

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External citation index: OpenAlex citation signal • updated 2026-10-22 11:19:43

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