Interaction of Boron-Nitrogen Doped Benzene Isomers with Water.

摘要: The interaction of 1,2-dihydro-1,2-, 1,3-dihydro-1,3- and 1,4-dihydro-1,4-azaborine isomers with one two water molecules has been studied using a variety supermolecular (Moller–Plesset = MP, coupled cluster CC) as well perturbational (symmetry-adapted perturbation theory SAPT) electron-correlation methods in the complete basis-set limit. It found that molecule binds to azaborine through O–H···π, π–H···O, dihydrogen bonding linkages. SAPT energy decomposition shows these complexes are mostly stabilized by dispersion followed closely induction contributions. Pauli repulsion hinders be polarized O–H···π type complexes. According interacting-quantum-atoms analysis, structures primary binding benefit from an additional stabilization factor resulting oxygen second hydrogen atom water, i.e., which does not point towa...