π-π Interaction in pyridine

Mishra, Brijesh Kumar ; Sathyamurthy, N. (2005) π-π Interaction in pyridine Journal of Physical Chemistry A, 109 (1). pp. 6-8. ISSN 1089-5639

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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp045218c

Related URL: http://dx.doi.org/10.1021/jp045218c

Abstract

π-π Interaction in pyridine dimer and trimer has been investigated in different geometries and orientations at the ab initio (HF, MP2) and DFT (B3LYP) levels of theory using various basis sets (6-31G, 6-31G∗∗, 6-311++G∗∗) and corrected for basis set superposition error (BSSE). While the HF and DFT calculations show the pyridine dimer and the trimer to be unstable with respect to the monomer, the MP2 calculations show them to be clearly stable, thus emphasizing the need to include electron correlation while determining stacking interaction in such systems. The calculated MP2/6-311++G∗∗ binding energy (100% BSSE corrected) of the parallel-sandwich, antiparallel-sandwich, parallel-displaced, antiparallel-displaced, T-up and T-down geometries for pyridine dimer are 1.53, 3.05, 2.39, 3.97, 1.91, 1.47 kcal/mol, respectively. The results show the antiparallel-displaced geometry to be the most stable. The binding energies for the trimer in parallel-sandwich, antiparallel-sandwich, and antiparallel-displaced geometry are found to be 3.18, 6.14, and 8.04 kcal/mol, respectively.

Item Type:Article
Source:Copyright of this article belongs to American Chemical Society.
ID Code:43880
Deposited On:17 Jun 2011 06:32
Last Modified:17 Jun 2011 06:32

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