6533b7d1fe1ef96bd125d535

RESEARCH PRODUCT

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

Hafid AnaneIgnacio Nebot-gilFrancisco TomásA. Boutalib

subject

chemistry.chemical_compoundCrystallographychemistryStereochemistryAtomSubstituentGeneral Physics and AstronomyLewis acids and basesPhysical and Theoretical ChemistryDonor acceptorNatural bond orbital

description

Abstract The complexation energies of H 3 BXH n Me 3− 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 `X' donor atom augments both the basicity of XH n Me 3− 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.

yearjournalcountryeditionlanguage
1998-05-01Chemical Physics Letters
https://doi.org/10.1016/s0009-2614(98)00243-7