title: A theoretical exploration of unexpected amine···π interactions.
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.
authors: College of Chemistry, Sichuan University, Chengdu, 610064, China.
authors: Ting
authors: T
authors: Yang
authors: Juan-Juan
authors: JJ
authors: An
authors: Xin
authors: X
authors: Wang
authors: De-Yin
authors: DY
authors: Wu
authors: Wenbo
authors: W
authors: Chen
authors: John S
authors: JS
authors: Fossey
mesh_terms: D000588:Amines / Q000737:chemistry*; D008956:Models, Chemical; D011789:Quantum Theory
chemical_list: D000588:Amines