Conformational studies of selected phosphines using an empirical computational approach

Abstract

Conformations of phenyl and alkyl substituted phosphines were studied by using an empirical computer program, CAMSEQ. The computer program employs potential energy functions for calculating non-bonded interactions. The three potential energy functions employed are: steric interactions, represented by Lennard-Jones 6-12 potentials; electrostatic interactions, computed from a Coulomb's Law function; and torsional barriers, approximated by a two-term cosine function. P-C and C-C torsional functions were parameterized for a variety of phosphorus and carbon substituents from published experimental data. Phenyl and alkyl substituent conformations as affected by length, Position and number of alkyl chain substituents are described and related to effective sizes of the phosphines.Ball State UniversityMuncie, IN 47306