%0 Journal Article %T Density functional theory study of benzoic acid decarboxylation %J Asian Journal of Green Chemistry %I Sami Publishing Company %Z 2588-5839 %A Merajoddin, Maria %A Piri, Somayyeh %A Mokarian, Zahra %A Piri, Farideh %D 2021 %\ 10/01/2021 %V 5 %N 4 %P 335-342 %! Density functional theory study of benzoic acid decarboxylation %K Decarboxylation %K Mechanism %K benzoic acid %K DFT %K LANL2DZ %R 10.22034/ajgc.2021.302161.1310 %X 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 B3LYP/LANL2DZ, and WB97XD/DGDZVP/ DEF2DTZV levels. Four structures have been proposed for oxidized benzoic acid. Among four possible oxidative structures only one structure with 62.99 kcal.mol-1 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 43.31 kcal.molĀ­-1. The radical path for decarboxylation needs 16.93 kcal.mol-1 although for radical creation it needs at least 100.12 kcal.mol-1 energy. %U https://www.ajgreenchem.com/article_137478_fe2abed00512109d399d8ce0b41c67d6.pdf