Kin etic and Thermody namic stu dy of Mol ecule ۶-A mino-۳-H ydroxy-۳, ۴-Dimet hyl-۱-Phe nyl-۲,۳- D ihydropyrano[۳,۴-C]Pyrrole-۷-Carbonitri le in the gas phase

In t he present work, the reaction of ۶-amino-۳-hydrox y-۳,۴-dimeth yl-۱-phenyl-۲,۳-dihydropyrano[۳,۴-c ]pyrrole-۷-carbonitrile are studied in gas phase.There are two pos sible pathways for the r eaction which could either lead to the generation ۶-amino-۴-methyl-۳-methylene-۱- phenyl-۲,۳-d ihydropyra no[۳,۴-c]pyrrole-۷-carbo nitrile (pat hway ۱) or ۶-amino-۳-methyl-۴-methylene-۱-phenyl-۲,۴-dih ydropyrano [۳,۴-c]pyrr ole-۷-carbon itrile (pathway ۲) as reaction produc ts. Therefore, the theoretical meth od was used to estimate the activatio n energy of each reacti on step through construction of transition state. Comparis on of the calculated activation energie s of reaction steps can be used to get informa tion about more favorable pathway and major product. All calculations are studied at MPWBlK[۱]/۶-۳۱+G(d,p) level of theory. Pot ential ener gy surface (PES), ener gy barrier and Gibbs free energ y are obtained for possible channels.

کلیدواژه ها:

Kinetics ، Potential E nergy Surfa ce ، Barrier Energy ، Thermodynamic.