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Investigations on the Enantiomerization Mechanism of an Organophosphorus Cages – DFT Study
Author(s) -
Alzoubi Basam M.
Publication year - 2014
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201300466
Subject(s) - steric effects , chemistry , quantum chemical , crystallography , quantum chemistry , stereochemistry , computational chemistry , molecule , crystal structure , organic chemistry , supramolecular chemistry
The enantiomerization pathways of the organophosphorus cages Bz 3 X PO 4 ( X = N, P, As, CH, SiH, and GeH) were studied by quantum chemical calculations (RB3LYP/LANL2DZp), where Bz 3 PPO 4 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 Bz 3 GeHPO 4 > Bz 3 AsPO 4 > Bz 3 SiHPO 4 > Bz 3 PPO 4 > Bz 3 CHPO 4 > Bz 3 NPO 4 . The steric factors affect mainly the activation energy and the structural data of the organophosphorus cages.