Please use this identifier to cite or link to this item:
http://tainguyenso.vnu.edu.vn/jspui/handle/123456789/12679
Title:
A theoretical approach to the regioselectivity in 1,3-dipolar cycloadditions of diazoalkanes, hydrazoic acid and nitrous oxide to acetylenes, phosphaalkynes and cyanides
1,3-dipolar cycloadditions Density functional theory Hard and soft acids and bases Local softness Regioselectivity
Issue Date:
2003
Publisher:
Journal of Physical Organic Chemistry
Citation:
Volume 16, Issue 9, Page 615-625
Abstract:
A theoretical approach to the regioselectivity in 1,3-dipolar cycloadditions of diazoalkanes, hydrazoic acid and nitrous oxide to acetylenes, phosphaalkynes and cyanides is presented. The quantum chemical calculations at the B3LYP/6-311++G(d,p) level are used for the purpose. Along with frontier molecular orbital coefficients, the local softness being a density functional theory (DFT)-based reactivity criterion is established as a useful tool to predict the regioselectivity in these cycloaddition reactions.
