Abstract
Results from theoretical studies of dimethyl diselenide (H3C–Se–Se–CH3) by semiempirical and ab initio molecular orbital (MO) methods are reported. The CNDO/2 method was employed for the semiempirical studies, and the restricted Hartree–Fock (RHF) method, in which an augmented STO-3G basis set was used, for the ab initio studies. Total energy E was calculated as a function of a chosen internal coordinate (bond length, bond angle or torsion angle) by the CNDO/2 method while all other internal coordinates were held at fixed values. In addition, a geometric optimization in which selected internal coordinates were permitted to vary simultaneously was performed. The heights of the cis and trans torsional (rotational) barriers were calculated by the CNDO/2 method and found to be greatly exaggerated. More realistic values were calculated by the RHF method, in which an augmented STO-3G basis set was used. The heights calculated by both MO methods were compared to the corresponding ones calculated by similar methods for the sulfur isolog dimethyl disulfide (H3C–S–S–CH3).
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