All?Metal Aromaticity: Revisiting the Ring Current Model among Transition Metal Clusters
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F13%3A00066466" target="_blank" >RIV/00216224:14740/13:00066466 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/ct4007184" target="_blank" >http://dx.doi.org/10.1021/ct4007184</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/ct4007184" target="_blank" >10.1021/ct4007184</a>
Alternative languages
Result language
angličtina
Original language name
All?Metal Aromaticity: Revisiting the Ring Current Model among Transition Metal Clusters
Original language description
We present new insight into the nature of aromaticity in metal clusters. We give computational arguments in favor of using the ring-current model over local indices, such as nucleus independent chemical shifts, for the determination of the magnetic aromaticity. Two approaches for estimating magnetically induced ring currents are employed for this purpose; one based on the quantum theory of atoms in molecules (QTAIM) and the other where magnetically?induced current densities (MICD) are explicitly calculated. We show that the two?zone aromaticity/antiaromaticity of a number of 3d metallic clusters (Sc3?, Cu3+, and Cu42?) can be explained using the QTAIM?based magnetizabilities. The reliability of the calculated atomic and bond magnetizabilities of the metallic clusters are verified by comparison with MICD computed at the multiconfiguration self?consistent field (MCSCF) and density functional levels of theory.
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
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Chemical Theory and Computation
ISSN
1549-9618
e-ISSN
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Volume of the periodical
9
Issue of the periodical within the volume
11
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
4789-4796
UT code for WoS article
000327044500013
EID of the result in the Scopus database
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