How Reliable Are Intermolecular Interaction Energies Estimated from Topological Analysis of Experimental Electron Densities?
Publication type: Journal Article
Publication date: 2015-10-13
scimago Q2
wos Q1
SJR: 0.633
CiteScore: 5.6
Impact factor: 3.4
ISSN: 15287483, 15287505
General Chemistry
Condensed Matter Physics
General Materials Science
Abstract
We examine the reliability of intermolecular interaction energies estimated from intermolecular bond critical point properties of experimental electron densities and show that they are inherently unreliable, typically underestimating but sometimes overestimating more reliable values. Based on these estimates, conclusions regarding the energetic importance of specific intermolecular interactions, especially in the context of crystal packing and crystal engineering, can be misleading.
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Metrics
117
Total citations:
117
Citations from 2025:
6
(5.12%)
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MLA
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GOST
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Spackman M. A. How Reliable Are Intermolecular Interaction Energies Estimated from Topological Analysis of Experimental Electron Densities? // Crystal Growth and Design. 2015. Vol. 15. No. 11. pp. 5624-5628.
GOST all authors (up to 50)
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Spackman M. A. How Reliable Are Intermolecular Interaction Energies Estimated from Topological Analysis of Experimental Electron Densities? // Crystal Growth and Design. 2015. Vol. 15. No. 11. pp. 5624-5628.
Cite this
RIS
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TY - JOUR
DO - 10.1021/acs.cgd.5b01332
UR - https://doi.org/10.1021/acs.cgd.5b01332
TI - How Reliable Are Intermolecular Interaction Energies Estimated from Topological Analysis of Experimental Electron Densities?
T2 - Crystal Growth and Design
AU - Spackman, Mark A.
PY - 2015
DA - 2015/10/13
PB - American Chemical Society (ACS)
SP - 5624-5628
IS - 11
VL - 15
SN - 1528-7483
SN - 1528-7505
ER -
Cite this
BibTex (up to 50 authors)
Copy
@article{2015_Spackman,
author = {Mark A. Spackman},
title = {How Reliable Are Intermolecular Interaction Energies Estimated from Topological Analysis of Experimental Electron Densities?},
journal = {Crystal Growth and Design},
year = {2015},
volume = {15},
publisher = {American Chemical Society (ACS)},
month = {oct},
url = {https://doi.org/10.1021/acs.cgd.5b01332},
number = {11},
pages = {5624--5628},
doi = {10.1021/acs.cgd.5b01332}
}
Cite this
MLA
Copy
Spackman, Mark A.. “How Reliable Are Intermolecular Interaction Energies Estimated from Topological Analysis of Experimental Electron Densities?.” Crystal Growth and Design, vol. 15, no. 11, Oct. 2015, pp. 5624-5628. https://doi.org/10.1021/acs.cgd.5b01332.