INVESTIGATION OF CARBOCATIONIC REARRANGEMENTS BY THE ICAR PROGRAM

Authors
SHCHERBUKHIN VV ZEFIROV NS
Citation
Vv. Shcherbukhin et Ns. Zefirov, INVESTIGATION OF CARBOCATIONIC REARRANGEMENTS BY THE ICAR PROGRAM, Journal of chemical information and computer sciences, 35(1), 1995, pp. 159-164
Citations number
32
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
35
Issue
1
Year of publication
1995
Pages
159 - 164
Database
ISI
SICI code
0095-2338(1995)35:1<159:IOCRBT>2.0.ZU;2-C
Abstract
The ICAR program for the elucidation of carbocationic rearrangement me chanisms is described. Chemical transformations of the given structure are generated by an exhaustive combinatorial procedure and subsequent ly evaluated with the use of a knowledge base. Multistep mechanistic p athways are rationalized with regard to thermodynamic and kinetic para meters of the rearrangements. Application of the program is discussed.