Elsevier, Chemical Physics Letters, 4-6(468), p. 280-285
DOI: 10.1016/j.cplett.2008.12.007
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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.