AIM and NBO analyses of cation-pi interaction

作者：Mohajeri A^*; Karimi E

来源：Journal of Molecular Structure (Theochem), 2006, 774(1-3): 71-76.

DOI：10.1016/j.theochem.2006.07.013

• cation-pi interaction energy
• NBO
• AIM
• charge transfer
• cage critical point

The nature of cation-pi interaction has been investigated by carrying out high-level A initio calculations of the complexes of (Li+, Na+, K+, H+, and NH4+) with pi-systems such C2H2, C2H4 and C6H6. The interaction energies were calculated at MP2/6-311++G** level. The calculations suggest that the size of cation and the nature of pi-system are two influential factors that affect the nature of interaction. It was found the proton-pi interaction is much stronger than the interaction of other cations with pi-system and it cannot be classified into the category of ordinary noncovalent cation-pi interaction. AIM and NBO analyses of cation-pi interaction indicate that the variation of densities and the extent of charge transfers upon complexation correlate well with the obtained interaction energies.

• 出版日期2006-11-6