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

Journal Article (Journal Article)

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.

Full Text

Duke Authors

Cited Authors

  • Kondru, RK; Wipf, P; Beratan, DN

Published Date

  • December 1998

Published In

Volume / Issue

  • 282 / 5397

Start / End Page

  • 2247 - 2250

PubMed ID

  • 9856945

Electronic International Standard Serial Number (EISSN)

  • 1095-9203

International Standard Serial Number (ISSN)

  • 0036-8075

Digital Object Identifier (DOI)

  • 10.1126/science.282.5397.2247


  • eng