A theoretical exploration of unexpected amine⋯π interactions
Research output: Contribution to journal › Article
Colleges, School and Institutes
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. © 2012 the Owner Societies.
|Number of pages||7|
|Journal||Physical Chemistry Chemical Physics|
|Publication status||Published - 14 Aug 2012|