Ab initio study of synergetic effects of two strong interactions of cation–π interaction and lithium bond in M+ ··· phenyl lithium ··· N (M = Li, Na, K; N = H2O and NH3) complex

Abstract

Quantum chemical calculations have been performed to investigate the interplay between the cation–π interaction and lithium bonding in the M+ ··· phenyl lithium ··· OH2 and M+ ··· phenyl lithium ··· NH3 (M = Li, Na, K) complexes. The cation–π interaction and lithium bonding in the trimers become stronger relative to the dimers. The interaction energy of cation–π interaction is increased by about 4.4–6.3%, while that of lithium bonding is increased by about 5.2–15.9%. The cooperative energy becomes larger for the stronger cation–π interaction and lithium bond. The F atom and methyl group in the phenyl ring impose a reverse effect on the cation–π interaction and lithium bond. The interaction mechanism in the complexes has been understood with the many-body interaction analysis, electrostatic potentials, and energy decomposition.