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

作者：Li, Qingzhong^*; Li, Ran; Liu, Xiaofeng; Cheng, Jianbo; Li, Wenzuo

来源：Molecular Physics, 2012, 110(8): 457-465.

DOI：10.1080/00268976.2012.655793

• interplay
• lithium bonding
• cation-pi interaction
• cooperative energy
• many-body interaction analysis

Quantum chemical calculations have been performed to investigate the interplay between the cation-pi interaction and lithium bonding in the M+ center dot center dot center dot phenyl lithium center dot center dot center dot OH2 and M+ center dot center dot center dot phenyl lithium center dot center dot center dot NH3 (M = Li, Na, K) complexes. The cation-pi interaction and lithium bonding in the trimers become stronger relative to the dimers. The interaction energy of cation-pi 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-pi interaction and lithium bond. The F atom and methyl group in the phenyl ring impose a reverse effect on the cation-pi interaction and lithium bond. The interaction mechanism in the complexes has been understood with the many-body interaction analysis, electrostatic potentials, and energy decomposition.

• 出版日期2012
• 单位烟台大学