Journal
CHEMICAL PHYSICS LETTERS
Volume 337, Issue 4-6, Pages 361-367Publisher
ELSEVIER
DOI: 10.1016/S0009-2614(01)00215-9
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Ab initio (HF, MP2, and CCSD(T)) and density functional theory computed results on the equilibrium geometries, relative stabilities, strain energies, and vibrational spectra of the nine possible valence isomers of pyridine are reported. Although some aza-benzvalenes (V1N and V3N) lie lower in energy than Dewar pyridines (D1N and D2N), the strain energies for the latter are lower. Relative stabilities of the valence isomers, thermodynamic stability. and skeletal rigidity are comparable to those of benzene valence isomers. (C) 2001 Elsevier Science B.V. All rights reserved.
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