Density Functional Theoretical Study on the pK(a) Values of Bipyridines

Joo, Sang Woo; Jang, Yun Hee; Hwang, Sungu

doi:10.1246/cl.2008.1212

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Density Functional Theoretical Study on the pK(a) Values of Bipyridines

Joo, Sang Woo;
Jang, Yun Hee;
Hwang, Sungu

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초록

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.

키워드

1ST PRINCIPLES CALCULATIONS; CONTINUUM DIELECTRIC THEORY; TAUTOMERS; ENERGIES; MODEL

제목: Density Functional Theoretical Study on the pK(a) Values of Bipyridines

저자: Joo, Sang Woo; Jang, Yun Hee; Hwang, Sungu

DOI: 10.1246/cl.2008.1212

발행일: 2008-12-05

유형: Article

저널명: Chemistry Letters

권: 37

호: 12

페이지: 1212 ~ 1213

출판사: CHEMICAL SOC JAPAN

발행국가: 일본

분량: 2 페이지

ISSN: E 1348-0715
P 0366-7022