Title: A theoretical approach to the regioselectivity in 1,3-dipolar cycloadditions of diazoalkanes, hydrazoic acid and nitrous oxide to acetylenes, phosphaalkynes and cyanides
Authors: Nguyen, LT ×
De Proft, F
Dao, VL
Nguyen, Minh Tho
Geerlings, P #
Issue Date: 2003
Series Title: Journal of physical organic chemistry vol:16 issue:9 pages:615-625
Conference: date:Free Univ Brussels, Eenheid Algemene Chem, B-1050 Brussels, Belgium; Univ Louvain, Dept Chem, B-3001 Louvain, Belgium; HoChiMinh City Univ Technol, Fac Chem Engn, Grp Computat Chem, Thanh Pho Ho Chi Minh, Vietnam
Abstract: The 1,3-dipolar cycloadditions of diazoalkanes (R2CNN), hydrazoic acid (HNNN) and nitrous oxide (N2O) to some simple dipolarophiles such as acetylenes, phosphaalkynes and cyanides were studied using quantum chemical calculations at the B3LYP/6-311 ++G(d,p) level and, in the simplest case, using also the CCSD(T) method. Along with frontier molecular orbital coefficients, the local softness being a DFT-based reactivity criterion is established as a useful tool to predict the regioselectivity in theses cycloaddition reactions. Copyright (C) 2003 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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