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Semi-empirical AM1 and ab initio molecular orbital calculations were performed to gain more insight into the mechanism of copper-catalyzed oxidative phenol coupling reactions. Partial charges were determined for chlorophenols, chlorophenolate anions, chlorophenoxy radicals and chlorophenoxonium cations (in both the singlet and triplet states) at the AM1 level. Calculations of these species indicate...
The formation of polychlorinated dibenzo-p-dioxins (PCDDs) from the condensation of chlorophenols has been studied computationally employing the semi-empirical AM1 methodology. Some possible reaction pathways, which include dioxaspiro-type structure as an intermediate, have been explored using the transition state (TS) theory. The electronic and structural properties of these intermediates are discussed...
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