Tunnelling effects in the double proton transfer reaction of 2,5-dihydroxy-1,4-benzoquinone

Autor:	V.M. Mamaev, Ye.B. Gluz, B. Ya. Simkin, M.S. Topaler, Vladimir I. Minkin
Rok vydání:	1991
Předmět:	RRKM theory Proton Chemistry Condensed Matter Physics Biochemistry Molecular physics chemistry.chemical_compound Tunnel effect Reaction rate constant Computational chemistry 2 5-Dihydroxy-1 4-benzoquinone Saddle point Potential energy surface Physical and Theoretical Chemistry Quantum tunnelling
Zdroj:	Journal of Molecular Structure: THEOCHEM. 236:393-401
ISSN:	0166-1280
Popis:	Two dynamic models were used to investigate the double proton transfer reaction of 2,5-dihydroxy-1, 4-benzoquinone. The stationary points of the potential energy surface were located using the AM1 method. A model two-dimensional potential surface based on the Cartesian coordinates of the protons is constructed. According to the first model, the synchronous and asynchronous mechanisms of the reaction are treated separately. In the second model the two-dimensional vibrational problem is solved on the corresponding potential energy surface. The unimolecular rate constants are calculated in terms of the RRKM theory and the one- and two-dimensional approximations are compared. The second model predicts the dominant role of tunnelling and the synchronous and asynchronous processes can hardly be separated.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::ac8f314bcd17f7d36d419367014c0748 https://doi.org/10.1016/0166-1280(91)80029-8 Zobrazit plný text záznamu