Unification of ground-state aromaticity criteria - structure, electron delocalization, and energy - in light of the quantum chemical topology
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F16%3A00093657" target="_blank" >RIV/00216224:14740/16:00093657 - isvavai.cz</a>
Result on the web
<a href="http://pubs.rsc.org/en/Content/ArticleLanding/2016/CP/C5CP05222J#!divAbstract" target="_blank" >http://pubs.rsc.org/en/Content/ArticleLanding/2016/CP/C5CP05222J#!divAbstract</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c5cp05222j" target="_blank" >10.1039/c5cp05222j</a>
Alternative languages
Result language
angličtina
Original language name
Unification of ground-state aromaticity criteria - structure, electron delocalization, and energy - in light of the quantum chemical topology
Original language description
In the present account we investigate a theoretical link between the bond length, electron sharing, and bond energy within the context of quantum chemical topology theories. The aromatic stabilization energy, ASE, was estimated from this theoretical link without using isodesmic reactions for the first time. The ASE values obtained from our method show a meaningful correlation with the number of electrons contributing to the aromaticity. This theoretical link demonstrates that structural, electronic, and energetic criteria of aromaticity - ground-state aromaticity - belong to the same class and guarantees that they assess the same property as aromaticity. Theory suggests that interatomic exchange-correlation potential, obtained from the theory of Interacting Quantum Atoms (IQA), is linearly connected to the delocalization index of Quantum Theory of Atoms in Molecules (QTAIM) and the bond length through a first order approximation.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Chemistry Chemical Physics
ISSN
1463-9076
e-ISSN
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Volume of the periodical
18
Issue of the periodical within the volume
17
Country of publishing house
GB - UNITED KINGDOM
Number of pages
7
Pages from-to
11693-11699
UT code for WoS article
000375623100014
EID of the result in the Scopus database
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