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The Distance between Minima of Electron Density and Electrostatic Potential as a Measure of Halogen Bond Strength. / Чакалов, Эдем Рустемович; Тупикина, Елена Юрьевна; Иванов, Даниил Михайлович; Барташевич, Екатерина Владимировна; Толстой, Петр Михайлович.

In: Molecules, Vol. 27, No. 15, 4848, 08.2022.

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

Harvard

Чакалов, ЭР, Тупикина, ЕЮ, Иванов, ДМ, Барташевич, ЕВ & Толстой, ПМ 2022, 'The Distance between Minima of Electron Density and Electrostatic Potential as a Measure of Halogen Bond Strength', Molecules, vol. 27, no. 15, 4848. https://doi.org/10.3390/molecules27154848

APA

Чакалов, Э. Р., Тупикина, Е. Ю., Иванов, Д. М., Барташевич, Е. В., & Толстой, П. М. (2022). The Distance between Minima of Electron Density and Electrostatic Potential as a Measure of Halogen Bond Strength. Molecules, 27(15), [4848]. https://doi.org/10.3390/molecules27154848

Vancouver

Чакалов ЭР, Тупикина ЕЮ, Иванов ДМ, Барташевич ЕВ, Толстой ПМ. The Distance between Minima of Electron Density and Electrostatic Potential as a Measure of Halogen Bond Strength. Molecules. 2022 Aug;27(15). 4848. https://doi.org/10.3390/molecules27154848

Author

Чакалов, Эдем Рустемович ; Тупикина, Елена Юрьевна ; Иванов, Даниил Михайлович ; Барташевич, Екатерина Владимировна ; Толстой, Петр Михайлович. / The Distance between Minima of Electron Density and Electrostatic Potential as a Measure of Halogen Bond Strength. In: Molecules. 2022 ; Vol. 27, No. 15.

BibTeX

@article{6593f7e9422c49ab810db31546991777,
title = "The Distance between Minima of Electron Density and Electrostatic Potential as a Measure of Halogen Bond Strength",
abstract = "In this study, we present results of a detailed topological analysis of electron density (ED) of 145 halogen-bonded complexes formed by various fluorine-, chlorine-, bromine-, and iodine-containing compounds with trimethylphosphine oxide, Me 3PO. To characterize the halogen bond (XB) strength, we used the complexation enthalpy, the interatomic distance between oxygen and halogen, as well as the typical set of electron density properties at the bond critical points calculated at B3LYP/jorge-ATZP level of theory. We show for the first time that it is possible to predict the XB strength based on the distance between the minima of ED and molecular electrostatic potential (ESP) along the XB path. The gap between ED and ESP minima exponentially depends on local electronic kinetic energy density at the bond critical point and tends to be a common limiting value for the strongest halogen bond. ",
keywords = "P NMR, QTAIM, bond strength, density functional theory, electron density, electrostatic potential, halogen bond, interaction energy, phosphine oxide, 31P NMR",
author = "Чакалов, {Эдем Рустемович} and Тупикина, {Елена Юрьевна} and Иванов, {Даниил Михайлович} and Барташевич, {Екатерина Владимировна} and Толстой, {Петр Михайлович}",
note = "Publisher Copyright: {\textcopyright} 2022 by the authors.",
year = "2022",
month = aug,
doi = "10.3390/molecules27154848",
language = "English",
volume = "27",
journal = "Molecules",
issn = "1420-3049",
publisher = "MDPI AG",
number = "15",

}

RIS

TY - JOUR

T1 - The Distance between Minima of Electron Density and Electrostatic Potential as a Measure of Halogen Bond Strength

AU - Чакалов, Эдем Рустемович

AU - Тупикина, Елена Юрьевна

AU - Иванов, Даниил Михайлович

AU - Барташевич, Екатерина Владимировна

AU - Толстой, Петр Михайлович

N1 - Publisher Copyright: © 2022 by the authors.

PY - 2022/8

Y1 - 2022/8

N2 - In this study, we present results of a detailed topological analysis of electron density (ED) of 145 halogen-bonded complexes formed by various fluorine-, chlorine-, bromine-, and iodine-containing compounds with trimethylphosphine oxide, Me 3PO. To characterize the halogen bond (XB) strength, we used the complexation enthalpy, the interatomic distance between oxygen and halogen, as well as the typical set of electron density properties at the bond critical points calculated at B3LYP/jorge-ATZP level of theory. We show for the first time that it is possible to predict the XB strength based on the distance between the minima of ED and molecular electrostatic potential (ESP) along the XB path. The gap between ED and ESP minima exponentially depends on local electronic kinetic energy density at the bond critical point and tends to be a common limiting value for the strongest halogen bond.

AB - In this study, we present results of a detailed topological analysis of electron density (ED) of 145 halogen-bonded complexes formed by various fluorine-, chlorine-, bromine-, and iodine-containing compounds with trimethylphosphine oxide, Me 3PO. To characterize the halogen bond (XB) strength, we used the complexation enthalpy, the interatomic distance between oxygen and halogen, as well as the typical set of electron density properties at the bond critical points calculated at B3LYP/jorge-ATZP level of theory. We show for the first time that it is possible to predict the XB strength based on the distance between the minima of ED and molecular electrostatic potential (ESP) along the XB path. The gap between ED and ESP minima exponentially depends on local electronic kinetic energy density at the bond critical point and tends to be a common limiting value for the strongest halogen bond.

KW - P NMR

KW - QTAIM

KW - bond strength

KW - density functional theory

KW - electron density

KW - electrostatic potential

KW - halogen bond

KW - interaction energy

KW - phosphine oxide

KW - 31P NMR

UR - http://www.scopus.com/inward/record.url?scp=85136748948&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/3247510b-3a7b-3989-8f2f-fe6095c4a1cc/

U2 - 10.3390/molecules27154848

DO - 10.3390/molecules27154848

M3 - Article

C2 - 35956799

VL - 27

JO - Molecules

JF - Molecules

SN - 1420-3049

IS - 15

M1 - 4848

ER -

ID: 100015626