Open Access
Relationships between Interaction Energy and Electron Density Properties for Homo Halogen Bonds of the [(A)nY–X···X–Z(B)m] Type (X = Cl, Br, I)
Publication type: Journal Article
Publication date: 2019-07-27
PubMed ID:
31357615
Organic Chemistry
Drug Discovery
Physical and Theoretical Chemistry
Pharmaceutical Science
Molecular Medicine
Analytical Chemistry
Chemistry (miscellaneous)
Abstract
Relationships between interaction energy (Eint) and electron density properties at the X···X bond critical point or the d(X···X) distance were established for the large set of structures [(A)nY–X···X–Z(B)m] bearing the halogen bonds Cl···Cl, Br···Br, and I···I (640 structures in total). The best estimator of Eint is the kinetic energy density (Gb), which reasonably approximates the whole set of the structures as −Eint = 0.128Gb2 − 0.82Gb + 1.66 (R2 = 0.91, mean absolute deviation 0.39 kcal/mol) and demonstrates low dispersion. The potential and kinetic energy densities, electron density, and the d(X···X) distance behave similarly as estimators of Eint for the individual series Cl···Cl, Br···Br, and I···I. A number of the Eint(property) correlations are recommended for the practical application in the express estimates of the strength of the homo-halogen bonds.
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Citations from 2025:
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Kuznetsov M. Relationships between Interaction Energy and Electron Density Properties for Homo Halogen Bonds of the [(A)nY–X···X–Z(B)m] Type (X = Cl, Br, I) // Molecules. 2019. Vol. 24. No. 15. p. 2733.
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Kuznetsov M. Relationships between Interaction Energy and Electron Density Properties for Homo Halogen Bonds of the [(A)nY–X···X–Z(B)m] Type (X = Cl, Br, I) // Molecules. 2019. Vol. 24. No. 15. p. 2733.
Cite this
RIS
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TY - JOUR
DO - 10.3390/molecules24152733
UR - https://doi.org/10.3390/molecules24152733
TI - Relationships between Interaction Energy and Electron Density Properties for Homo Halogen Bonds of the [(A)nY–X···X–Z(B)m] Type (X = Cl, Br, I)
T2 - Molecules
AU - Kuznetsov, Maxim
PY - 2019
DA - 2019/07/27
PB - MDPI
SP - 2733
IS - 15
VL - 24
PMID - 31357615
SN - 1420-3049
ER -
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BibTex (up to 50 authors)
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@article{2019_Kuznetsov,
author = {Maxim Kuznetsov},
title = {Relationships between Interaction Energy and Electron Density Properties for Homo Halogen Bonds of the [(A)nY–X···X–Z(B)m] Type (X = Cl, Br, I)},
journal = {Molecules},
year = {2019},
volume = {24},
publisher = {MDPI},
month = {jul},
url = {https://doi.org/10.3390/molecules24152733},
number = {15},
pages = {2733},
doi = {10.3390/molecules24152733}
}
Cite this
MLA
Copy
Kuznetsov, Maxim. “Relationships between Interaction Energy and Electron Density Properties for Homo Halogen Bonds of the [(A)nY–X···X–Z(B)m] Type (X = Cl, Br, I).” Molecules, vol. 24, no. 15, Jul. 2019, p. 2733. https://doi.org/10.3390/molecules24152733.