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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 26, Number 4
BKCSDE 26(4)
April 20, 2005 

 
Title
Gas Phase Proton Affinity, Basicity, and pKa Values for Nitrogen Containing Heterocyclic Aromatic Compounds
Author
Sungu Hwang*, Yun Hee Jang, Doo Soo Chung
Keywords
pKa, DFT, Poisson-Boltzmann, Imidazole, Pyridine
Abstract
Bipyridine and its derivatives have been widely used as the ligands in transition metal complexes. The proton affinities of pyridine derivatives were calculated using an ab initio quantum mechanical method (B3LYP with various double zeta and triple zeta basis sets) in combination with the Poisson-Boltzmann continuum solvation model. Van der Waals radii of the atoms in the heterocyclic rings for the solvation energy calculation were set to values determined to reproduce the pKa values of guanine and oxoguanine derivatives and that of chlorine was optimized to reproduce the experimental values of relating compounds. The pKa values for the heterocyclic ring compounds were in agreement with the experimental values with a mean unsigned error of 0.45 pKa units.
Page
585 - 588
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