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DFT Studies on Hydrogen Bonding in Water Complexes of Amino-substituted Pyridine
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 Title & Authors
DFT Studies on Hydrogen Bonding in Water Complexes of Amino-substituted Pyridine
Gab-Yong Lee; Ok-Ju Kim;
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 Abstract
Density Functional Theory(DFT) calculations are performed to estimate the hydrogen bonding interaction energies in pyridine-water and amino-substituted pyridine-water complexes. Some equilibrium properties are also obtained for these complexes at B3LYP/aug-cc-pVDZ level. It is shown that the amino substitution increases the proton affinity of pyridine and stabilizes the hydrogen bond. The degree of stabilization upon formation of the complex varies with the number and the position of the amino groups.
 Keywords
Amino-Substituted Pyridine-Water Complex;Hydrogen Bond;DFT Calculation;
 Language
Korean
 Cited by
1.
Water and alcohol(s): what's the difference? A proton NMR and DFT study of hetero-association with pyridine, Journal of Physical Organic Chemistry, 2008, 21, 6, 464  crossref(new windwow)
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