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

被引：8
|
作者：
Delchev, Vassil B. [1 ]
Shterev, Ivan G.
Mikosch, Hans
Kochev, Nikolay T.
机构：
[1] Paisij Hilendarski Univ Plovdiv, Comp Chem Grp, BG-4000 Plovdiv, Bulgaria
[2] Univ Food Technol, Dept Phys & Inorgan Chem, Plovdiv, Bulgaria
[3] Vienna Univ Technol, Inst Chem Technol & Analyt, A-1060 Vienna, Austria
来源：
JOURNAL OF MOLECULAR MODELING | 2007年 / 13卷 / 09期
关键词：
adenine; density functional methods; H-bonding; MP2; calculations; proton transfer;
D O I：
10.1007/s00894-007-0226-3
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
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.
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页码：1001 / 1008
页数：8
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