The molecular structure of biphenyl in the gas and solid phases

Abstract

Abstract 'Molecular mechanics' has been used to calculate the geometry of biphenyl in the gas and crystalline phases. The geometry of the isolated molecule is mainly determined by a balance of π-electron and non-bonded energies, while in the crystal the most important forces are the intermolecular C … H attractions. Reasonable agreement is obtained with electron diffraction, x-ray and thermal data.