About: All–Metal Aromaticity: Revisiting the Ring Current Model among Transition Metal Clusters

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Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://dx.doi.org/10.1021/ct4007184
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)
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)
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)
skos:notation	RIV/00216224:14740/13:00066466!RIV14-MSM-14740___
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(ED1.1.00/02.0068), P(EE2.3.30.0009), P(GAP206/12/0539)
http://linked.open...iv/cisloPeriodika	11
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Marek, Radek Badri, Zahra Foroutannejad, Cina
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Masarykova univerzita / Středoevropský technologický institut
http://linked.open...dnocenehoVysledku	60123
http://linked.open...ai/riv/idVysledku	RIV/00216224:14740/13:00066466
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Ring Current Model; Magnetizability; All-Metal Aromaticity; DFT; MCSCF (en)
http://linked.open.../riv/klicoveSlovo	Magnetizability All-Metal Aromaticity MCSCF Ring Current Model DFT
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[8DD0C4764AF0]
http://linked.open...i/riv/nazevZdroje	Journal of Chemical Theory and Computation
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	8 (xsd:int)
http://linked.open...vavai/riv/projekt	Central european institute of technology Structure and dynamics of transition-metal complexes and their interaction with cavitands Employment of Newly Graduated Doctors of Science for Scientific Excellence
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	9
http://linked.open...iv/tvurceVysledku	Marek, Radek Badri, Zahra Foroutannejad, Cina Rashidi-Ranjbar, Parviz Bast, Radovan Fliegl, Heike Pathak, Shubhrodeep Ruud, Kenneth
http://linked.open...ain/vavai/riv/wos	000327044500013
issn	1549-9618
number of pages	8 (xsd:int)
http://bibframe.org/vocab/doi	10.1021/ct4007184
http://localhost/t...ganizacniJednotka	14740

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