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Investigations on the Enantiomerization Mechanism of an ­Organophosphorus Cages – DFT Study

Authors

  • Basam M. Alzoubi

    Corresponding author
    1. Inorganic Chemistry, Department of Chemistry and Pharmacy, University of Erlangen-Nürnberg, Egerlandstr. 1, 91058 Erlangen, Germany
    2. Department of Basic Science, Al-Huson University College, Al-Balqa Applied University, Irbid, Jordan
    • Inorganic Chemistry, Department of Chemistry and Pharmacy, University of Erlangen-Nürnberg, Egerlandstr. 1, 91058 Erlangen, Germany

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Abstract

The enantiomerization pathways of the organophosphorus cages Bz3XPO4 (X = N, P, As, CH, SiH, and GeH) were studied by quantum chemical calculations (RB3LYP/LANL2DZp), where Bz3PPO4 is octadecahydro-2,8-(epoxy1,2benzeno)dibenzo[d,g]1,3,2,6 dioxadiphosphocine-2-oxide. The twist angles of the organophosphorus cage decrease in the order Bz3GeHPO4 > Bz3AsPO4 > Bz3SiHPO4 > Bz3PPO4 > Bz3CHPO4 > Bz3NPO4. The steric factors affect mainly the activation energy and the structural data of the organophosphorus cages.

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