科研之友
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摘要
Counterintuitive amine lone pair center dot center dot center dot pi interactions are computationally revealed by MP2 and CCSD(T) methods, attractive lone pair center dot center dot center dot pi interactions are observed when the lone pair of nitrogen points toward the pi system. Symmetry adapted perturbation theory (SAPT) calculations and atoms in molecules (AIM) analyses were performed and the origin of the calculated attractive interaction between nitrogen lone pairs and p rings is discussed. Dispersion effects were revealed to play a crucial role in the attractive lone pair center dot center dot center dot pi interaction.
