Theoretical study on the atmospheric reaction of Hydroxycyclohexadienyl with acetylene using DFT calculations

The gas phase reaction of Hydroxycyclohexadienyl and acetylene have been studiedcomputationally on the doublet potential energy surface. The potential energy surface for one product, P1,is obtained. Enthalpy and Gibbs free energy of reaction are -7.159 and -7.195 kcal/mol.

Keywords:

hydroxycyclohexadienyl , analysis of the kinetics , quantum mechanics

Authors

P Alikhani

Department of chemistry, University Zanjan, P.O. Box ۴۵۳۷۱- ۳۸۷۹۱, Zanjan, Iran

H Douroudgary

Department of chemistry, University Zanjan, P.O. Box ۴۵۳۷۱- ۳۸۷۹۱, Zanjan, Iran

M Vahedpour

Department of chemistry, University Zanjan, P.O. Box ۴۵۳۷۱- ۳۸۷۹۱, Zanjan, Iran

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https://civilica.com/doc/741828

شناسه ملی سند علمی:

ISPTC20_093

تاریخ نمایه سازی: 2 تیر 1397

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Alikhani, P and Douroudgary, H and Vahedpour, M,1396,Theoretical study on the atmospheric reaction of Hydroxycyclohexadienyl with acetylene using DFT calculations,20th Iranian Conference on the Chemistry of Physics,Arak,https://civilica.com/doc/741828

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