Croatica Chemica Acta, Vol. 80 No. 2, 2007.
Izvorni znanstveni članak
Numerical Representation of Three-dimensional Stereochemical Environments Using FRAU-descriptors
Hiroko Satoh
Sažetak
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.
Ključne riječi
FRAU-descriptors; 3D stereochemical environments; quantification; axial and equatorial orientations
Hrčak ID:
12859
URI
Datum izdavanja:
12.6.2007.
Posjeta: 1.070 *