Electron and Geometry Structure of Hydrogen-Bonded Complexes of Guanine with One Molecule Methanol. A DFT Level Study |
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Authors: | Email author" target="_blank">Vassil B?DelchevEmail author Hans?Mikosch |
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Institution: | (1) Department of Physical Chemistry, University of Plovdiv, 4000 Plovdiv, Bulgaria;(2) Technical University Vienna, Institute of Chemical Technologies and Analytics, A-1060 Wien |
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Abstract: | Summary. The geometries, harmonic vibrational frequencies, and energies of eight hydrogen-bonded complexes of guanine with one molecule methanol are computed using the DFT (B3LYP) method together with the 6-31+G* basis functions. In the investigation two stable tautomers of guanine (oxo-amino N9H and oxo-amino N7H) were chosen. They were included in a variety of H-bonded complexes with one molecule methanol. In order to investigate the nature of the intermolecular bonds, the bonding energies and thermodynamic properties of the complexes were calculated. |
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Keywords: | , Ab initio calculations, Guanine, Hydrogen-bonding, Density functional calculations, |
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