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AB Initio and MNDO calculations of atomic interactions in the CH3OCOCl molecule

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Abstract

The CH3OCOCl molecule is calculated by ab initio methods using the split-valence basis sets at RHF/3-21G//RHF/3-21G, RHF/6-31G*//RHF/6-31G*, and RHF/6-311G*//RHF/6-31G* levels of theory and in the MNDO approximation. The optimized geometry of the molecule is consistent with the experimental data. The populations of the p-AOs of this molecule and the MO compositions show that the electron distribution in this molecule should be interpreted without considering the conjugation between the lone electron pairs of the Cl or O atoms and the π-electron system of the carbonyl group. The asymmetry parameters of the electric field gradient on the35Cl nucleus were calculated using the Cl p-AO populations and compared with the corresponding experimental value.

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Authors
  1. V. P. Feshin
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  2. M. Yu. Konshin
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Additional information

Instite of Technical Chemistry, Ural Branch, Russian Academy of Sciences. Translated fromZhurnal Struktumoi Khimii, Vol. 37, No. 4, pp. 646–651, July–August, 1996.

Translated by I. Izvekova

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Feshin, V.P., Konshin, M.Y. AB Initio and MNDO calculations of atomic interactions in the CH3OCOCl molecule. J Struct Chem 37, 557–561 (1996). https://doi.org/10.1007/BF02437167

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  • DOI: https://doi.org/10.1007/BF02437167

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