@article { author = {Merajoddin, Maria and Piri, Somayyeh and Mokarian, Zahra and Piri, Farideh}, title = {Density functional theory study of benzoic acid decarboxylation}, journal = {Asian Journal of Green Chemistry}, volume = {5}, number = {4}, pages = {335-342}, year = {2021}, publisher = {Sami Publishing Company}, issn = {2588-5839}, eissn = {2588-4328}, doi = {10.22034/ajgc.2021.302161.1310}, abstract = {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.}, keywords = {Decarboxylation,Mechanism,benzoic acid,DFT,LANL2DZ}, url = {https://www.ajgreenchem.com/article_137478.html}, eprint = {https://www.ajgreenchem.com/article_137478_fe2abed00512109d399d8ce0b41c67d6.pdf} }