Molecular mechanics of organic halides: Part IV. Monobromides and non-geminal dibromides

A molecular-mechanical hydrocarbon force field is extended to apply to saturated organic bromides, including non-geminal dibromides. Simultaneous calculation of molecular geometries, dipole moments, conformer energies and barriers to internal rotation is provided for. Results are reported for 34 molecules, acyclic and cyclic, representing altogether 78 structural variants. Variability in bond lengths and dihedral angles, and the “repulsive gauche effect”, are touched on in the discussion.