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Extended Hückel calculations on the surface complexes of propylene with a cuprous oxide fragment

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Abstract

Extended Hückel calculations have been performed on a number of C3H6 complexes with a linear O−Cu−O fragment. The influence of the mutual orientation of C3H6 and the Cu2 O fragment in hypothetic surface complexes upon the energy of the system and electron density distribution has been determined. The role of these complexes in catalysis is discussed.

Abstract

Расширенным методом Хюккеля проведен расчет ряда гипотетических комплексов C3H6 с линейным фрагмен-том структуры закиси меди O−Cu−O. Найдено влияние взаимной ориентации C3H6 и фрагмента Cu2O в гипо-тетических поверхностных комплексах на знергию системы и распределение злектронной плотности в ней. Обсужда-ется роль зтих комплексов в катализе.

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Authors and Affiliations

  1. L. V. Pisarzhevskii Institute of Physical Chemistry, Ukrainian Academy of Sciences, Kiev, USSR

    E. Ya. Markiv, S. V. Gerei, L. M. Roev & Ya. B. Gorokhovatskii

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  1. E. Ya. Markiv
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  2. S. V. Gerei
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  3. L. M. Roev
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  4. Ya. B. Gorokhovatskii
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Markiv, E.Y., Gerei, S.V., Roev, L.M. et al. Extended Hückel calculations on the surface complexes of propylene with a cuprous oxide fragment. React Kinet Catal Lett 3, 31–37 (1975). https://doi.org/10.1007/BF02216886

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  • DOI: https://doi.org/10.1007/BF02216886

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