A Universal Quantitative Descriptor of the Dispersion Interaction Potential
Robert Pollice
1
,
Peter Chen
1
Publication type: Journal Article
Publication date: 2019-07-15
scimago Q1
wos Q1
SJR: 5.550
CiteScore: 27.6
Impact factor: 16.9
ISSN: 14337851, 15213773
PubMed ID:
31106508
General Chemistry
Catalysis
Abstract
London dispersion, universally attractive forces originating from fluctuating dipoles, is omnipresent in molecules. While its understanding has recently made tremendous progress, its general appreciation is still lagging behind electrostatics. This can be explained by the simple tools available to study electrostatic interactions, such as electrostatic potential (ESP) maps and partial charges, and a lack thereof for dispersion. We herein report a universal quantitative descriptor of dispersion interaction potentials, which allows assessing dispersion visually by London dispersion potential (LDP) maps, and quantitatively using the average LDP on the van der Waals surface. We demonstrate the utility of these new tools by constructing a quantitative dispersion energy scale of the elements and common substituents, studying non-covalent interactions (NCIs), and developing modern linear free energy relationships in catalysis.
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60
Total citations:
60
Citations from 2024:
23
(38%)
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GOST
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Pollice R., Chen P. A Universal Quantitative Descriptor of the Dispersion Interaction Potential // Angewandte Chemie - International Edition. 2019. Vol. 58. No. 29. pp. 9758-9769.
GOST all authors (up to 50)
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Pollice R., Chen P. A Universal Quantitative Descriptor of the Dispersion Interaction Potential // Angewandte Chemie - International Edition. 2019. Vol. 58. No. 29. pp. 9758-9769.
Cite this
RIS
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TY - JOUR
DO - 10.1002/anie.201905439
UR - https://doi.org/10.1002/anie.201905439
TI - A Universal Quantitative Descriptor of the Dispersion Interaction Potential
T2 - Angewandte Chemie - International Edition
AU - Pollice, Robert
AU - Chen, Peter
PY - 2019
DA - 2019/07/15
PB - Wiley
SP - 9758-9769
IS - 29
VL - 58
PMID - 31106508
SN - 1433-7851
SN - 1521-3773
ER -
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BibTex (up to 50 authors)
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@article{2019_Pollice,
author = {Robert Pollice and Peter Chen},
title = {A Universal Quantitative Descriptor of the Dispersion Interaction Potential},
journal = {Angewandte Chemie - International Edition},
year = {2019},
volume = {58},
publisher = {Wiley},
month = {jul},
url = {https://doi.org/10.1002/anie.201905439},
number = {29},
pages = {9758--9769},
doi = {10.1002/anie.201905439}
}
Cite this
MLA
Copy
Pollice, Robert, and Peter Chen. “A Universal Quantitative Descriptor of the Dispersion Interaction Potential.” Angewandte Chemie - International Edition, vol. 58, no. 29, Jul. 2019, pp. 9758-9769. https://doi.org/10.1002/anie.201905439.