Original scientific paper

Iterative Method for Finding Low-Energy Conformations Based on the Model of Overlapping Spheres: Application to Alkanes

Nenad Raos ; Institute for Medical Research and Occupational Health, P.O. Box 291, HR-10001 Zagreb, Croatia

Abstract

A new approximate function for estimation of conformational potential from the excluded volume inside the sphere centered at the geometrical centre of molecule (model of overlapping spheres) is proposed. The value of the function was successfully correlated with the conformational energies of six simple alkanes (from butane to isoheptane). The iterative procedure based on the minimisation of excluded volume is discussed. The method was checked on n-decane and five of its branched derivatives (up to C₁₈H₃₈). The method appears to be very efficient in finding the low-energy conformations of normal alkanes but, for branched molecules, it yielded conformations of higher energy in some cases. The method can be regarded as a simple and fast procedure for finding lowenergy conformations.

Keywords

iterative method; molecular mechanics; excluded volume; low-energy conformations; model of overlapping spheres; alkanes

Hrčak ID:

132273

URI

https://hrcak.srce.hr/132273

Publication date:

1.12.1999.

Visits: 761 *