A theoretical exploration of unexpected amine⋯π interactions

Research output: Contribution to journalArticle


  • T. Yang
  • J.-J. An
  • X. Wang
  • D.-Y. Wu
  • W. Chen

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.


Original languageEnglish
Pages (from-to)10747-10753
Number of pages7
JournalPhysical Chemistry Chemical Physics
Issue number30
Publication statusPublished - 14 Aug 2012