ON A GRAPH-THEORETICAL CHARACTERIZATION OF CIS-TRANS-ISOMERS

Authors
POGLIANI L
Citation
L. Pogliani, ON A GRAPH-THEORETICAL CHARACTERIZATION OF CIS-TRANS-ISOMERS, Journal of chemical information and computer sciences, 34(4), 1994, pp. 801-804
Citations number
11
Categorie Soggetti
Information Science & Library Science","Computer Application, Chemistry & Engineering","Computer Science Interdisciplinary Applications",Chemistry,"Computer Science Information Systems
Journal title
Journal of chemical information and computer sciences → ACNP
ISSN journal
00952338
Volume
34
Issue
4
Year of publication
1994
Pages
801 - 804
Database
ISI
SICI code
0095-2338(1994)34:4<801:OAGCOC>2.0.ZU;2-X
Abstract
A novel graph theoretical approach to characterization of cis/trans is omerism is outlined. The given approach allows the definition of a new topological cis connectivity (n)X(c) index by the aid of which it is possible to construct a cis/trans connectivity X(ct) descriptor. This last descriptor performs very well in describing the first moments of hexatriene molecules and in distinguishing cis/trans isomers in olefin s. The basis of the approach is the definition of virtual ring fragmen ts which can be formed by cis structures when the delta values of the two cis points of these fragments are increased by 1. A descriptor bas ed on the previous index that encodes also the different positions of the double bond in an olefin is suggested and tested.