Journal
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Volume 679, Issue 1-2, Pages 53-58Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.theochem.2004.04.002
Keywords
pyridynes; pyridyne formation energy; cycloaddition; density functional calculations
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The structure of pyridine, pyridine N-oxide, 2-pyridyne, 3-pyridyne, 2-pyridine N-oxide and 3-pyridyne N-oxide have been calculated at the Becke3LYP/6-311 (d,p) level of theory. The regioselectivity of the [2 + 2] cycloaddition of the 3,4-pyridyne to the dimethoxyethylene to give azabenzocyclobutenone dimethyl acetal is in accordance with a biradical pathway. (C) 2004 Elsevier B.V. All rights reserved.
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