960化工网
A theoretical exploration of unexpected amine⋯π interactions†
Ting Yang,Juan-Juan An,Xin Wang,De-Yin Wu,Wenbo Chen,John S. Fossey
Physical Chemistry Chemical Physics Pub Date : 06/27/2012 00:00:00 , DOI:10.1039/C2CP00025C
Abstract

Counterintuitive amine lone pair⋯π interactions are computationally revealed by MP2 and CCSD(T) methods, attractive lone pair⋯π interactions are observed when the lone pair of nitrogen points toward the π 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 π rings is discussed. Dispersion effects were revealed to play a crucial role in the attractive lone pair⋯π interaction.

Graphical abstract: A theoretical exploration of unexpected amine⋯π interactions
平台客服
平台客服
平台在线客服