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On the nature of the CP group adjacent to a valence‐deficient atom: phosphaethynyl substituent vs. phosphorus center
Author(s) -
PhamTran NguyenNguyen,
Hou Xin Juan,
Nguyen Minh Tho
Publication year - 2006
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.1021
Subject(s) - chemistry , phosphinidene , substituent , valence (chemistry) , valence electron , center (category theory) , group (periodic table) , quantum chemical , computational chemistry , atom (system on chip) , crystallography , stereochemistry , electron , molecule , quantum mechanics , organic chemistry , physics , computer science , embedded system
On the basis of quantum chemical calculations (CCSD(T), CASSCF and B3LYP), we have demonstrated in this work that the CP group, when connected to a valence‐deficient center, in particular in a triplet state or a radical, its π‐electrons tend to move into other parts of the system, thus transforming the formal RCP system into a P‐centered RCP species. The CP group does not behave as a phosphaethynyl substituent, but rather as a P‐centered phosphinidene or a P‐radical. Copyright © 2006 John Wiley & Sons, Ltd.
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