Comparison of pi-Bond Strengths in M-E (M = B, Al, Ga; E = O, N, S) Compounds. Ab Initio Calculation of Rotational Barriers.

Abstract

Results of ab initio calculations of the electronic structure of compounds of the type R(2)MER'(x) and R(2)MEMR'(2) with R = H, Me, M = Al, Ga, and E = O, N, S are reported at the Hartree-Fock level with split-valence, polarization basis sets for all atoms except hydrogen where a split-valence basis set is used. Full optimizations for the equilibrium… (More)

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