Density functional theory study of benzoic acid decarboxylation

Mechanism of decarboxylation reaction includes, metal catalyst with Ag+, a radical path and oxidative decarboxylation have been investigated. The calculations have been done in two different B۳LYP/LANL۲DZ, and WB۹۷XD/DGDZVP/ DEF۲DTZV levels. Four structures have been proposed for oxidized benzoic acid. Among four possible oxidative structures only one structure with ۶۲.۹۹ kcal.mol-۱ activation energy could lead to the decarboxylative product. Silver catalyzed decarboxylation leads to products in one step. The activation energy for this path have been determined to be ۴۳.۳۱ kcal.mol­-۱. The radical path for decarboxylation needs ۱۶.۹۳ kcal.mol-۱ although for radical creation it needs at least ۱۰۰.۱۲ kcal.mol-۱ energy.

کلیدواژه ها:

Decarboxylation ، Mechanism ، benzoic acid ، DFT ، LANL۲DZ