Catalysis effect of micro-hydration on the intramolecular proton transfer in cytosine

被引：8
作者：
Department of Chemistry, Ilam University, P.O. Box 69315-516, Ilam, Iran [1 ]
机构：
[1] Department of Chemistry, Ilam University, P.O. Box 69315-516, Ilam
来源：
Chem. Phys. Lett. | / 1-7期
关键词：
D O I：
10.1016/j.cplett.2015.03.007
中图分类号：
学科分类号：
摘要：
Structural and thermodynamic properties of nine isomers of cytosine were studied in gas and aqueous phases and in micro-hydrated environment employing B3LYP and MP2 methods. Also, isomerizations of cytosine were studied in gas phase and the activation energies (Ea) and Gibbs free energies (ΔG#) of the internal OH rotations and proton transfer processes were calculated. The calculated OH rotational barriers were smaller than 50 kJ/mol while the activation energies of intramolecular proton transfers were in the range of 110-190 kJ/mol. Effect of mono- and di-hydration of the cytosine isomers on the transition state structures and the energy barriers was investigated. © 2015 Published by Elsevier B.V.
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页码：1 / 7
页数：6
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