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Photochemical isomerization reactions of cyanopyrroles: A theoretical study

Authors :
Ming-Der Su
Source :
Journal of Physical Chemistry A. Nov 23, 2006, Vol. 110 Issue 46, p12653, 9 p.
Publication Year :
2006

Abstract

The mechanisms of the photochemical isomerization reactions are investigated by using a model of 2-cyanopyrrole and 2-cyano-5-methylpyrrole with CASSCF and MP2-CAS methods and the 6-31 1(d,p) basis set. The analysis has shown that the conical intersections play a crucial role in the photoisomerization reactions of cyanopyrroles.

Subjects

Subjects :
Isomerization -- Analysis
Pyrrole -- Structure
Pyrrole -- Chemical properties
Photochemistry -- Research
Methyl groups -- Chemical properties
Chemicals, plastics and rubber industries

Details

Language :
English
ISSN :
10895639
Volume :
110
Issue :
46
Database :
Gale General OneFile
Journal :
Journal of Physical Chemistry A
Publication Type :
Academic Journal
Accession number :
edsgcl.156517570

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