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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.
- 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. (en)
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Title
| - All–Metal Aromaticity: Revisiting the Ring Current Model among Transition Metal Clusters
- All–Metal Aromaticity: Revisiting the Ring Current Model among Transition Metal Clusters (en)
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skos:prefLabel
| - All–Metal Aromaticity: Revisiting the Ring Current Model among Transition Metal Clusters
- All–Metal Aromaticity: Revisiting the Ring Current Model among Transition Metal Clusters (en)
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skos:notation
| - RIV/00216224:14740/13:00066466!RIV14-MSM-14740___
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http://linked.open...avai/riv/aktivita
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http://linked.open...avai/riv/aktivity
| - P(ED1.1.00/02.0068), P(EE2.3.30.0009), P(GAP206/12/0539)
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http://linked.open...iv/cisloPeriodika
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http://linked.open...vai/riv/dodaniDat
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http://linked.open...aciTvurceVysledku
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http://linked.open.../riv/druhVysledku
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http://linked.open...iv/duvernostUdaju
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http://linked.open...titaPredkladatele
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http://linked.open...dnocenehoVysledku
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http://linked.open...ai/riv/idVysledku
| - RIV/00216224:14740/13:00066466
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http://linked.open...riv/jazykVysledku
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http://linked.open.../riv/klicovaSlova
| - Ring Current Model; Magnetizability; All-Metal Aromaticity; DFT; MCSCF (en)
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http://linked.open.../riv/klicoveSlovo
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http://linked.open...odStatuVydavatele
| - US - Spojené státy americké
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http://linked.open...ontrolniKodProRIV
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http://linked.open...i/riv/nazevZdroje
| - Journal of Chemical Theory and Computation
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http://linked.open...in/vavai/riv/obor
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http://linked.open...ichTvurcuVysledku
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http://linked.open...cetTvurcuVysledku
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http://linked.open...vavai/riv/projekt
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http://linked.open...UplatneniVysledku
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http://linked.open...v/svazekPeriodika
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http://linked.open...iv/tvurceVysledku
| - Marek, Radek
- Badri, Zahra
- Foroutannejad, Cina
- Rashidi-Ranjbar, Parviz
- Bast, Radovan
- Fliegl, Heike
- Pathak, Shubhrodeep
- Ruud, Kenneth
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http://linked.open...ain/vavai/riv/wos
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issn
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number of pages
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http://bibframe.org/vocab/doi
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http://localhost/t...ganizacniJednotka
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