A G2(MP2) theoretical study of substituent effects on H3 BNHnCl3-n (n = 3-0) donor-acceptor complexes

Abstract

The complexation energies of H3BNHnCl3-n (n = 3-0) complexes and the proton affinities of NHn Cl3-n compounds have been computed at the G2(MP2) level of theory. G2(MP2) results show that the successive chlorine substitution on the ammonia decreases both the basicity of the NHn Cl3′n ligands and the stability of H3 BNHnCl3-n complexes. The findings are interpreted in terms of the rehybridisation of the nitrogen lone-pair orbital. The NBO partitioning scheme shows that the variation of the N-H and N-Cl bond lengths, upon complexation, is due to variation of "s" character in these bonds. © Versita Warsaw and Springer-Verlag Berlin Heidelberg 2008.