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Systematic conformational analysis. A microcomputer method for the semiquantitative evaluation of polycyclic systems containing five-, six- and seven-membered rings. 1. Program characteristics.

Authors
Journal
Tetrahedron
0040-4020
Publisher
Elsevier
Volume
40
Issue
19
Identifiers
DOI: 10.1016/s0040-4020(01)88801-3
Disciplines
  • Computer Science
  • Design
  • Mathematics

Abstract

Abstract A computer program for the semiquantitative conformational evaluation of polycyclic systems, with focus on five-, six- and seven-membered carbocycles, is described. Starting from two-dimensional structural information of the product as input, the progam deduces the preferred geometry of the molecule, including conformer population distributions when the product is a conformational mixture. Relative enthalpy, entropy and relative free energy terms are also computed for the analyzed product. The SCA program is written in BASIC and has been designed for operation on microcomputer systems.

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