Matrix Isolation and Computational Studies of Benzoyl Chloride Photolysis
Nobuaki Tanaka *
Department of Environmental Science and Technology, Faculty of Engineering, Shinshu University, 4-17-1 Wakasato, Nagano 380-8553, Japan
*Author to whom correspondence should be addressed.
Abstract
The UV light photolysis (λ >260 nm) of benzoyl chloride was investigated using matrix isolation FT-IR spectroscopy and computational methods (MP2, B3LYP, CCSD, and SAC-CI). The photolysis products were found to bechlorobenzene and CO. An intermediate species was identified with 6-chloro-2, 4-cyclohexadien-1-ylidenemethanone (CCHM) from the MP2 calculations. Changes in the CCHM absorption bands showed a typical growth and decay profile for an intermediate species in a consecutive reaction. In addition, 6-chlorofulvene was found to be a minor product.
Keywords: Benzoyl chloride, photolysis, cryogenic matrix, MP2, B3LYP