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DFT Study on the Mechanisms of C4H2 + CN Reaction.

Authors :
Yizhen Tang
Hao Sun
Yaru Pan
Rongshun Wang
Source :
Chemistry Letters; 5/5/2007, Vol. 36 Issue 5, p644-645, 2p, 1 Diagram, 1 Chart, 1 Graph
Publication Year :
2007

Abstract

A detailed theoretical survey on the potential energy surface for the CN + C<subscript>4</subscript>H<subscript>2</subscript> reaction is carried out at the QCISD(T)/ 6-311+G(d,p)//B3LYP/6-311+G(d,p) level. The geometries, vibrational frequencies, and energies of all stationary points involved in the reaction are calculated at the B3LYP/ 6-311+G(d,p) level. The results suggest that there are two different mechanisms and six pathways in the title reaction. Six products are yielded, and P3: H + HC<subscript>5</subscript>N is the dominant product from the view of energy. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
03667022
Volume :
36
Issue :
5
Database :
Complementary Index
Journal :
Chemistry Letters
Publication Type :
Academic Journal
Accession number :
25950196
Full Text :
https://doi.org/10.1246/cl.2007.644