Original scientific paper

Numerical Representation of Three-dimensional Stereochemical Environments Using FRAU-descriptors

Hiroko Satoh

Abstract

Numerical representation of stereochemical environments using FRAU (Field-characterization for Reaction Analysis and Understanding)-descriptors has been investigated. Correlations were analyzed between the FRAU-descriptors and stereochemical environments around an oxygen atom of cyclohexanol with chair form and oxygen atoms of all of the diastereo isomers of 1,2- cyclohexanediol, 1,3-cyclohexanediol, 1,4-cyclohexanediol, and 1,2,3,4,5-cyclohexanepentol with all possible chair form conformations. Good correlations were found between the FRAUdescriptors and 3D stereochemical environments.

Keywords

FRAU-descriptors; 3D stereochemical environments; quantification; axial and equatorial orientations

Hrčak ID:

12859

URI

https://hrcak.srce.hr/12859

Publication date:

12.6.2007.

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