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Molecules

, том 27 , издание 15 , страницы 4848

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

Тип публикации: Journal Article

Дата публикации: 2022-07-28

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Molecules

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SJR: 0.915

CiteScore: 10.3

Impact factor: 5.1

ISSN: 14203049

DOI: 10.3390/molecules27154848

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PubMed ID: 35956799

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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, Me3PO. 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.

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Chakalov E. R. et al. The Distance between Minima of Electron Density and Electrostatic Potential as a Measure of Halogen Bond Strength // Molecules. 2022. Vol. 27. No. 15. p. 4848.

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Chakalov E. R., Tupikina E. Yu., Ivanov D. M., Bartashevich E. V., Tolstoy P. M. The Distance between Minima of Electron Density and Electrostatic Potential as a Measure of Halogen Bond Strength // Molecules. 2022. Vol. 27. No. 15. p. 4848.

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TY - JOUR

DO - 10.3390/molecules27154848

UR - https://www.mdpi.com/1420-3049/27/15/4848

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

T2 - Molecules

AU - Chakalov, Edem R

AU - Tupikina, E Yu

AU - Ivanov, Daniil M

AU - Bartashevich, Ekaterina V.

AU - Tolstoy, Peter M.

PY - 2022

DA - 2022/07/28

PB - MDPI

SP - 4848

IS - 15

VL - 27

PMID - 35956799

SN - 1420-3049

ER -

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@article{2022_Chakalov,

author = {Edem R Chakalov and E Yu Tupikina and Daniil M Ivanov and Ekaterina V. Bartashevich and Peter M. Tolstoy},

title = {The Distance between Minima of Electron Density and Electrostatic Potential as a Measure of Halogen Bond Strength},

journal = {Molecules},

year = {2022},

volume = {27},

publisher = {MDPI},

month = {jul},

url = {https://www.mdpi.com/1420-3049/27/15/4848},

number = {15},

pages = {4848},

doi = {10.3390/molecules27154848}

}

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Chakalov, Edem R., et al. “The Distance between Minima of Electron Density and Electrostatic Potential as a Measure of Halogen Bond Strength.” Molecules, vol. 27, no. 15, Jul. 2022, p. 4848. https://www.mdpi.com/1420-3049/27/15/4848.

Издатель

MDPI

Журнал

Molecules

SCImago Q1

WOS Q2

БС1

SJR

0.915

CiteScore

10.3

Impact factor