Investigation of the intermolecular proton transfer in the supersystems adenine-methanol/ethanol/i-propanol: MP2 and DFT levels study.
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).
Delchev
Vassil B
VB
Computer Chemistry group, University of Plovdiv, Plovdiv, Bulgaria. vdelchev@pu.acad.bg
Shterev
Ivan G
IG
Mikosch
Hans
H
Kochev
Nikolay T
NT
D019840:2-Propanol / Q000737:chemistry*; D000225:Adenine / Q000737:chemistry*; D003198:Computer Simulation; D000431:Ethanol / Q000737:chemistry*; D006860:Hydrogen Bonding; D000432:Methanol / Q000737:chemistry*; D011522:Protons; D013816:Thermodynamics
D011522:Protons; D000431:Ethanol; D000225:Adenine; D019840:2-Propanol; D000432:Methanol