volume 58 issue 29 pages 9758-9769

A Universal Quantitative Descriptor of the Dispersion Interaction Potential

Publication typeJournal Article
Publication date2019-07-15
scimago Q1
wos Q1
SJR5.550
CiteScore27.6
Impact factor16.9
ISSN14337851, 15213773
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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GOST |
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GOST Copy
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) Copy
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.
RIS |
Cite this
RIS Copy
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 -
BibTex |
Cite this
BibTex (up to 50 authors) Copy
@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}
}
MLA
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.