Quantum chemical study of the nature of interactions between the boraphosphinine and alumaphosphinine with some of the mono- and divalent cations: cation–π or cation–lone pair?

摘要: Quantum chemical study of the nature interactions between boraphosphinine (BP) and alumaphosphinine (AlP) with some alkali metal cations (Li+, Na+, K+) alkaline-earth (Be2+, Mg2+, Ca2+) have been investigated at M06-2X/6-311++G(d,p) level theory. At first, molecular electronic structures rings (R) (M) were completely analyzed. According to electrostatic potential (MEP) iso-surface BP AlP, active sites are identified also predict relative strength M···R as follows: Be2+···R > Mg2+···R Ca2+···R Li+···R Na+···R K+···R. Furthermore, all complexes characterized their energetic components, geometrical, topological, orbital descriptors used estimate interactions. The result shows that non-covalent M···AlP significantly stronger than corresponding M···BP ones. Detail investigation series clearly a substantial difference in interactions, cation–π/cation–lone pair (LP) M···BP/M···AlP complexes. excellent linear correlations energy terms mentioned obtained. Finally, two well-established indices namely nucleus independent shift (NICS) average two-center index (ATI) evaluate aromaticity studied before after complexation.