Investigation of the intermolecular proton transfer in the supersystems adenine-methanol/ethanol/i-propanol: MP2 and DFT levels study

被引：0
|
作者：
Vassil B. Delchev
Ivan G. Shterev
Hans Mikosch
Nikolay T. Kochev
机构：
[1] University of Plovdiv,Computer Chemistry group
[2] University of Food Technologies,Department of Physical and Inorganic Chemistry
[3] Technical University Vienna,Institute of Chemical Technologies and Analytics
来源：
Journal of Molecular Modeling | 2007年 / 13卷
关键词：
Adenine; Density functional methods; H-bonding; MP2 calculations; Proton transfer;
D O I：
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摘要：
Twelve H-bonded supersystems constructed between the adenine tautomers and methanol, ethanol, and i-propanol were studied at the B3LYP and MP2 levels of theory using 6-311G(d,p) and 6-311++G(d,p) basis functions. The thermodynamic parameters of the complex formations were calculated in order to estimate the exact stability of the supersystems. It was proven that the calculated energy barriers of the alcohol-assisted proton transfers are about 60% lower than those of the intramolecular proton transfers in adenine found earlier (Gu and Leszczynski in J Phys Chem A 103:2744–2750, 1999).
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页码：1001 / 1008
页数：7
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