Density functional theoretical study on the pKa values of bipyridines

Sang Woo Joo; Yun Hee Jang; Sungu Hwang

doi:10.1246/cl.2008.1212

Density functional theoretical study on the pK_a values of bipyridines

Sang Woo Joo, Yun Hee Jang, Sungu Hwang

Department of Energy and Science and Engineering

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

Abstract

The pK_A values of bipyridines in aqueous solution were calculated using a density functional theoretical method in combination with the Poisson-Boltzmann continuum solvation model. Calculated pK_a values correlates well with experimental results.

Original language	English
Pages (from-to)	1212-1213
Number of pages	2
Journal	Chemistry Letters
Volume	37
Issue number	12
DOIs	https://doi.org/10.1246/cl.2008.1212
State	Published - 2008

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title = "Density functional theoretical study on the pKa values of bipyridines",

abstract = "The pKA values of bipyridines in aqueous solution were calculated using a density functional theoretical method in combination with the Poisson-Boltzmann continuum solvation model. Calculated pKa values correlates well with experimental results.",

author = "Joo, \{Sang Woo\} and Jang, \{Yun Hee\} and Sungu Hwang",

year = "2008",

doi = "10.1246/cl.2008.1212",

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pages = "1212--1213",

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AU - Joo, Sang Woo

AU - Jang, Yun Hee

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N2 - The pKA values of bipyridines in aqueous solution were calculated using a density functional theoretical method in combination with the Poisson-Boltzmann continuum solvation model. Calculated pKa values correlates well with experimental results.

AB - The pKA values of bipyridines in aqueous solution were calculated using a density functional theoretical method in combination with the Poisson-Boltzmann continuum solvation model. Calculated pKa values correlates well with experimental results.

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DO - 10.1246/cl.2008.1212

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VL - 37

SP - 1212

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JO - Chemistry Letters

JF - Chemistry Letters

IS - 12

ER -

Density functional theoretical study on the pK_a values of bipyridines

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