Author/Authors :
merajoddin, maria university of zanjan - faculty of science - department of chemistry, zanjan, iran , piri, somayyeh iranian academic center for education, culture research (acecr), zanjan, iran , mokarian, zahra university of zanjan - faculty of science - department of physics, zanjan, iran , piri, farideh university of zanjan - faculty of science - department of chemistry, zanjan, iran
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.mol^-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
