Abstract
The RHF/6-311G(d) and MP2/6-311G(d) calculations with full geometry optimization were performed for CH3COX molecules (X = F, Cl, Br, CH3). Variations in the populations of the p y orbitals of their halogen and carbon atoms (orbitals whose symmetry axes are perpendicular to the molecular plane) from X = F to X = Cl, Br, and CH3 are not associated with variations in the extent of the p,π conjugation between the lone electron pair of the halogen atom and the π-electron system of the carbonyl group. The bonding molecular orbitals formed by these atomic p y orbitals are not determined by this interaction. The RHF/6-311G(d) and MP2/6-311G(d) calculations give similar results.
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Original Russian Text © V.P. Feshin, E.V. Feshina, L.I. Zhizhina, 2006, published in Zhurnal Obshchei Khimii, 2006, Vol. 76, No. 5, pp. 776–779.
For communication I, see [1].
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Feshin, V.P., Feshina, E.V. & Zhizhina, L.I. An ab initio evaluation of the role of p,π interaction: II. Molecules of the CH3COX series. Russ J Gen Chem 76, 739–742 (2006). https://doi.org/10.1134/S1070363206050148
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DOI: https://doi.org/10.1134/S1070363206050148