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DFT Studies on Hydrogen Bonding in Water Complexes of Amino-substituted Pyridine
DFT Studies on Hydrogen Bonding in Water Complexes of Amino-substituted Pyridine
Journal of the Korean Chemical Society. 2003. Apr, 47(2): 96-103
  • Published : April 20, 2003
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Lee, Gab-Yong
Kim, Ok-Ju

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.
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