Abstract
CNDO/2, EHT and IEHT were used to make a conformational investigation of oxalyl chloride, comprising the study of the barrier to internal rotation around the C-C bond, and dipole moments, charges, overlap populations and E core of CNDO/2 as functions of the internal rotation angle. The results of the three methods compared with each other and with experimental data, whenever possible, confirmed trends observed recently. EHT proved to be the best suited for the study of rotational isomerism in this molecule.
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