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Statements

Subject Item
n2:RIV%2F00216224%3A14740%2F13%3A00066466%21RIV14-MSM-14740___
rdf:type
skos:Concept n6:Vysledek
rdfs:seeAlso
http://dx.doi.org/10.1021/ct4007184
dcterms: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.
dcterms: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
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
skos:notation
RIV/00216224:14740/13:00066466!RIV14-MSM-14740___
n6:predkladatel
n7:orjk%3A14740
n3:aktivita
n17:P
n3:aktivity
P(ED1.1.00/02.0068), P(EE2.3.30.0009), P(GAP206/12/0539)
n3:cisloPeriodika
11
n3:dodaniDat
n16:2014
n3:domaciTvurceVysledku
Foroutannejad, Cina Badri, Zahra n21:8533113
n3:druhVysledku
n18:J
n3:duvernostUdaju
n10:S
n3:entitaPredkladatele
n12:predkladatel
n3:idSjednocenehoVysledku
60123
n3:idVysledku
RIV/00216224:14740/13:00066466
n3:jazykVysledku
n20:eng
n3:klicovaSlova
Ring Current Model; Magnetizability; All-Metal Aromaticity; DFT; MCSCF
n3:klicoveSlovo
n9:MCSCF n9:Ring%20Current%20Model n9:DFT n9:All-Metal%20Aromaticity n9:Magnetizability
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[8DD0C4764AF0]
n3:nazevZdroje
Journal of Chemical Theory and Computation
n3:obor
n13:CF
n3:pocetDomacichTvurcuVysledku
3
n3:pocetTvurcuVysledku
8
n3:projekt
n14:GAP206%2F12%2F0539 n14:ED1.1.00%2F02.0068 n14:EE2.3.30.0009
n3:rokUplatneniVysledku
n16:2013
n3:svazekPeriodika
9
n3:tvurceVysledku
Bast, Radovan Ruud, Kenneth Foroutannejad, Cina Pathak, Shubhrodeep Marek, Radek Badri, Zahra Rashidi-Ranjbar, Parviz Fliegl, Heike
n3:wos
000327044500013
s:issn
1549-9618
s:numberOfPages
8
n15:doi
10.1021/ct4007184
n8:organizacniJednotka
14740