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An ab initio quantum-chemical study of the compounds HC≡CXCH3 (X = O, S, Se)

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Abstract

The compounds HC≡CXMe (X = O, S, Se) were studied by the MP2(full)/6-31G* ab initio method using the method of natural bond orbitals. The parameters of the molecular geometry were obtained. The electron density distribution in these compounds is determined to a greater extent by the electronegativity of atoms X, than by conjugation of the lone electron pairs of the heteroatoms with the triple bond.

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Authors and Affiliations

  1. Institute of Organic Chemistry, National Academy of Sciences of Ukraine, Kiev, Ukraine

    V. M. Bzhezovskii, E. G. Kapustin, M. B. Chura & Yu. G. Shermolovich

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  1. V. M. Bzhezovskii
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  2. E. G. Kapustin
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  3. M. B. Chura
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  4. Yu. G. Shermolovich
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Translated from Zhurnal Obshchei Khimii, Vol. 74, No. 11, 2004, pp. 1823–1827.

Original Russian Text Copyright © 2004 by Bzhezovskii, Kapustin, Chura, Shermolovich.

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Bzhezovskii, V.M., Kapustin, E.G., Chura, M.B. et al. An ab initio quantum-chemical study of the compounds HC≡CXCH3 (X = O, S, Se). Russ J Gen Chem 74, 1697–1701 (2004). https://doi.org/10.1007/s11176-005-0085-5

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  • DOI: https://doi.org/10.1007/s11176-005-0085-5

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