Determination of the pK                         a                          values of some pyridine derivatives by computational methods

V. E. Atalay

Determination of the pK _a values of some pyridine derivatives by computational methods

V. E. Atalay^*

^*Corresponding author for this work

Uskudar University

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

4 Citations (Scopus)

Abstract

In this study, pKa values are determined relying on density functional theory, its related methods such as WB97XD, M062X, B3LYP with 6-31+Gdp and 6-311++Gdp basis sets for three pyridine derivatives, namely isoniazid, nicotinamide and pyridoxine. When investigating the obtained values, the most accurate values are found to be obtained via the WB97XD method with 6-31+Gdp basis set in water phase. The pKa values calculated in the gas phase were not satisfactory enough to compare with the experimental results.

Original language	English
Pages (from-to)	16-19
Number of pages	4
Journal	Bulgarian Chemical Communications
Volume	51
Issue number	1
Publication status	Published - 2019
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2019 Bulgarian Academy of Sciences, Union of Chemists in Bulgaria

Keywords

B3LYP
DFT
M06-2X
PKa
Pyridine
WB97XD

Cite this

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title = " Determination of the pK a values of some pyridine derivatives by computational methods ",

abstract = "In this study, pKa values are determined relying on density functional theory, its related methods such as WB97XD, M062X, B3LYP with 6-31+Gdp and 6-311++Gdp basis sets for three pyridine derivatives, namely isoniazid, nicotinamide and pyridoxine. When investigating the obtained values, the most accurate values are found to be obtained via the WB97XD method with 6-31+Gdp basis set in water phase. The pKa values calculated in the gas phase were not satisfactory enough to compare with the experimental results.",

keywords = "B3LYP, DFT, M06-2X, PKa, Pyridine, WB97XD",

author = "Atalay, {V. E.}",

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year = "2019",

language = "English",

volume = "51",

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T1 - Determination of the pK a values of some pyridine derivatives by computational methods

AU - Atalay, V. E.

PY - 2019

Y1 - 2019

N2 - In this study, pKa values are determined relying on density functional theory, its related methods such as WB97XD, M062X, B3LYP with 6-31+Gdp and 6-311++Gdp basis sets for three pyridine derivatives, namely isoniazid, nicotinamide and pyridoxine. When investigating the obtained values, the most accurate values are found to be obtained via the WB97XD method with 6-31+Gdp basis set in water phase. The pKa values calculated in the gas phase were not satisfactory enough to compare with the experimental results.

AB - In this study, pKa values are determined relying on density functional theory, its related methods such as WB97XD, M062X, B3LYP with 6-31+Gdp and 6-311++Gdp basis sets for three pyridine derivatives, namely isoniazid, nicotinamide and pyridoxine. When investigating the obtained values, the most accurate values are found to be obtained via the WB97XD method with 6-31+Gdp basis set in water phase. The pKa values calculated in the gas phase were not satisfactory enough to compare with the experimental results.

KW - B3LYP

KW - DFT

KW - M06-2X

KW - PKa

KW - Pyridine

KW - WB97XD

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M3 - Article

AN - SCOPUS:85065147705

SN - 0861-9808

VL - 51

SP - 16

EP - 19

JO - Bulgarian Chemical Communications

JF - Bulgarian Chemical Communications

IS - 1

ER -

Determination of the pK _a values of some pyridine derivatives by computational methods

Abstract

Bibliographical note

Keywords

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