Abstract
The experimentally observed difference in the length of the dative bond in the crystalline state compared to the value found in the gas phase of the donor–acceptor complexes between NH 3, HCN and CH 3CN on the one hand, and BH 3, BF 3 and SO 3 on the other, is studied computationally by applying an external electric field of varying strength using B3LYP and the 6−311+G(2df,p) basis set. The results show that a stabilizing electric field shortens the dative bond by amounts that are comparable to the differences observed experimentally. For HCN–BF 3 and CH 3CN–BF 3, the length of the dative bond as a function of the field strength shows a discontinuity, which is demonstrated to be the result of a different energetic make-up of the molecule before and after the sudden change. The observed bond shortening is also analyzed within the paradigms of the natural bond orbital (NBO), natural energy decomposition analysis (NEDA) and atoms in molecules (AIM) methods.
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