On the calculation of the structure of tris-(tert-butyl)-methane

Abstract

A simple potential energy function developed on unstrained molecules and containing only 16 parameters can account for the unusually long C-C bonds and high C-H stretchings in highly strained tris-(tert-butyl)methane. On average, the structural deviations from experimental data are smaller than for some recently reported potential energy functions with 20–29 parameters. The success is thought to be due to fortunate handling of nonbonded interactions which include Coulomb terms.