화학공학소재연구정보센터
Chemical Physics Letters, Vol.468, No.4-6, 280-285, 2009
Theoretical and crystallographic study of edge-to-face aromatic interactions between pyridine moieties and benzene
The T-shaped aromatic non-covalent interaction involving pyridine and benzene rings is studied by means of RI-MP2/aug-cc-pVTZ ab initio calculations. They indicate that the participation of the nitrogen atom of pyridine in a variety of interactions or bonding (coordinated to a metal, hydrogen bonding, N-oxide derivative or protonation) affects the edge-to-face aromatic interaction with benzene. This long distance effect has been studied using the 'atoms-in-molecules' theory and the Molecular Interaction Potential with polarization (MIPp) partition scheme. Experimental evidence for such interactions has been obtained from the Cambridge Structural Database. (C) 2008 Elsevier B.V. All rights reserved.