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Title: Spin-philicity and spin-donicity of simple nitrenes and phosphinidenes
Authors: Olah, J ×
Veszpremi, T
Nguyen, Minh Tho #
Issue Date: Jan-2005
Publisher: ELSEVIER SCIENCE BV
Series Title: Chemical Physics Letters vol:401 issue:4-6 pages:337-341
Conference: date:Tech Univ Budapest, Dept Inorgan Chem, H-1521 Budapest, Hungary; Katholieke Univ Leuven, Dept Chem, B-3001 Louvain, Belgium
Abstract: Spin indices of some simple nitrenes (R-N) and phosphinidenes (R-P), in both lowest-lying singlet and triplet states. have been evaluated using density functional computations at the B3LYP/6-311+G(d,p) level. Relatively good correlations between the spin hardness, spin-philicity and spin-donicity, and the vertical singlet-triplet energy gaps have been established. A comparison with spin indices of related reactive intermediates such as carbenes, silylenes and germylenes allows their similarities and differences to be emphasized. (C) 2004 Elsevier B.V. All rights reserved.
ISSN: 0009-2614
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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