Journal
CHEMICAL PHYSICS LETTERS
Volume 436, Issue 1-3, Pages 57-62Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2007.01.035
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The C-Br photo-fragmentation of bromo-3,5-difluorobenzene (Br-3,5-diFBz) has been investigated using ab initio methods. A reaction coordinate combining a carbon-bromine bond stretch and a bromine out-of-plane bending on the S-1 surface has been found with an activation energy of 2.96 kcal/mol, compatible with the observed picosecond time scale. (c) 2007 Elsevier B.V. All rights reserved.
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