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Theoretical considerations on the oxidation of propylene on transition metal molybdates

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Abstract

Molecular orbital calculations of charge distributions for the π-allyl complex with transition metal ions in molybdates show that the activated π-allyl species is formed by transfer of charge density to the metal ion. The relative charge distributions on the three carbon atoms of the adsorbed allyl species govern the course of oxidation reaction.

Abstract

Расчеты МО распределения заряда для π-аллильного комплекса с ионами переходных металлов в молибдатах показали, что активированные π-аллильные частицы образуются путем переноса плотности заряда на металлический ион. Относительное распределение заряда на трех атомах углерода адсорбированных аллильных частиц руководит ходом реакции окисления.

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Authors and Affiliations

  1. Department of Chemistry, Indian Institute of Technology, 600 036, Madras, India

    B. Viswanathan & C. V. Bhuvana

  2. Materials Science Research Centre, Indian Institute of Technology, 600 036, Madras, India

    M. V. C. Sastri

Authors
  1. B. Viswanathan
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  2. C. V. Bhuvana
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  3. M. V. C. Sastri
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Viswanathan, B., Bhuvana, C.V. & Sastri, M.V.C. Theoretical considerations on the oxidation of propylene on transition metal molybdates. React Kinet Catal Lett 11, 173–177 (1979). https://doi.org/10.1007/BF02074208

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  • DOI: https://doi.org/10.1007/BF02074208

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