dft calculations on 1-hetero-2,5-cyclohexadiene-1-oxide: molecular structure and stability

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ID: 252354
2010
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Abstract
Molecular structures of 1-hetero-2,5-cyclohexadiene-1-oxide, XO, are studied and compared with their corresponding deoxygenated compound, 1-hetero-2,5-cyclohexadiene, X, using DFT at B3LYP/6-311++G** level. The most stable boat conformers are found for OO, SO, SeO, PO, AsO, S, Se, N, P, As, and the most stable planar conformers are also found for NO, CO, SiO, GeO, O, C, Si, Ge. Isodesmic reactions to determine the stabilities of XO and X are considered. Nuclear independent chemical shifts, NICS, are calculated for the investigation of the homo-aromatic character of XO and X. The optimised geometries show the bonding in the molecules is explicable in terms of basic chemical concepts. The atomic charges calculated are also reasonable based on the concepts of electronegativity and conjugation.
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Authors ;E. Vessally
Journal Experimental physiology
Year 2010
DOI
DOI not found
URL
http://ajol.info/index.php/bcse/article/view/54750
Keywords
stability molecular structure

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