An ab initio and density functional theory study of the dimethylzinc–hydrogen selenide adduct: (CH 3) 2Zn:SeH 2

Abstract

The molecular structure (equilibrium geometry) and binding energy of the dimethylzinc (DMZn)–hydrogen selenide (H 2Se) adduct, (CH 3) 2Zn:SeH 2, have been computed with ab initio molecular orbital and density functional theory (DFT) methods and, where possible, compared with experimental results. The structure of the precursors DMZn and H 2Se are perturbed to only a small extent upon adduct formation. (CH 3) 2Zn:SeH 2 was found to be ∼3 kcal mol −1 less stable than the precursors at the B3LYP/6-311+G(2 d, p)//B3LYP/6-311+G(2 d, p) level of computation, indicating that the (CH 3) 2Zn:SeH 2 adduct is unlikely to be a stable gas-phase species under chemical vapour deposition conditions. Further calculations at the B3LYP/6-311+G(2 d, p)//B3LYP/6-311+G(2 d, p) level of computation suggest that the 1:2 adduct species, (CH 3) 2Zn:(SeH 2) 2, is much less stable than the 1:1 adduct and consequently the precursors by ∼19 kcal mol −1.