G2(MP2) study of the substituent effects in the H3BXHnMe3−n (X=N, P; n=0–3) donor–acceptor complexes

The complexation energies of H3BXHnMe3−n (X=N, P; n=0–3) donor–acceptor complexes have been investigated at the G2(MP2) level of theory. MP2(Full)/6-31G(d) optimized geometries and G2(MP2) calculated complexation energies are in good agreement with experiment. Increasing methyl substitutions on `Xʹ donor atom augments both the basicity of XHnMe3−n Lewis bases and the stability of complex. The NBO partitioning scheme suggests that there is no correlation between the charge transfer and the complexation energies.