Title: On the nature of the CP group adjacent to a valence-deficient atom: phosphaethynyl substituent vs. phosphorus center
Authors: Pham-Tran, NN ×
Hou, Xin-Juan
Nguyen, Minh Tho #
Issue Date: Mar-2006
Publisher: J. Wiley
Series Title: Journal of Physical Organic Chemistry vol:19 issue:3 pages:167-172
Conference: date:Univ Leuven, Dept Chem, B-3001 Louvain, Belgium
Abstract: On the basis of quantum chemical calculations (CCSD(T), CASSCF and B3LYP), we have demonstrated in this work that the -C equivalent to P group, when connected to a valence-deficient center, in particular in a triplet state or a radical, its pi-electrons tend to move into other parts of the system, thus transforming the formal RC equivalent to P system into a P-centered RC-P species. The CP group does not behave as a phosphaethynyl substituent, but rather as a P-centered phosphinidene or a P-radical. Copyright (c) 2006 John Wiley & Sons, Ltd.
ISSN: 0894-3230
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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