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Keywords:

  • Enantiomerization;
  • Organophosphorus cage;
  • Activation energy;
  • Density functional calculations

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.