Theor etical Investigation of the Th ermal Unimolecular Decomp osition of Ethy lacetate

The gas phase unimolecular deco mposition of ethylacetate is important from theoretical and e xperimental standpoints. The mechanisms of t he thermal unimolecular degradation of many simple sters are stu died as a mo del for biofuel pyrolysis [۱]. Theor etical studi es have revealed that a cyclic six-membere d ring tran sition state is involved in the decomposition o f estes. In this researc h, the k inetic and mechanism of the thermal unimolecular reactio n of ethylac etate is studied by employing a b initio qua ntum chemical methods. The comp uted rate c onstants are compared with the available e xperimental data.

کلیدواژه ها:

Kinetics stu dy ، Unimolecular reacti on ، Ab initio ، Ethylacetate.