"Foroutannejad, Cina" . "Bast, Radovan" . "8"^^ . "All\u2013Metal Aromaticity: Revisiting the Ring Current Model among Transition Metal Clusters" . "60123" . . "14740" . "9" . "Ruud, Kenneth" . "8"^^ . "1549-9618" . . "Journal of Chemical Theory and Computation" . . "All\u2013Metal Aromaticity: Revisiting the Ring Current Model among Transition Metal Clusters"@en . . "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\u2013induced current densities (MICD) are explicitly calculated. We show that the two\u2013zone aromaticity/antiaromaticity of a number of 3d metallic clusters (Sc3\u2013, Cu3+, and Cu42\u2013) can be explained using the QTAIM\u2013based 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\u2013consistent field (MCSCF) and density functional levels of theory."@en . "RIV/00216224:14740/13:00066466!RIV14-MSM-14740___" . . . "10.1021/ct4007184" . . . "All\u2013Metal Aromaticity: Revisiting the Ring Current Model among Transition Metal Clusters" . "000327044500013" . "Badri, Zahra" . "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\u2013induced current densities (MICD) are explicitly calculated. We show that the two\u2013zone aromaticity/antiaromaticity of a number of 3d metallic clusters (Sc3\u2013, Cu3+, and Cu42\u2013) can be explained using the QTAIM\u2013based 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\u2013consistent field (MCSCF) and density functional levels of theory." . "P(ED1.1.00/02.0068), P(EE2.3.30.0009), P(GAP206/12/0539)" . "[8DD0C4764AF0]" . . "US - Spojen\u00E9 st\u00E1ty americk\u00E9" . . . . "http://dx.doi.org/10.1021/ct4007184" . . . "RIV/00216224:14740/13:00066466" . "11" . . "Ring Current Model; Magnetizability; All-Metal Aromaticity; DFT; MCSCF"@en . . "Foroutannejad, Cina" . "Pathak, Shubhrodeep" . "Marek, Radek" . "Badri, Zahra" . . "Rashidi-Ranjbar, Parviz" . "Fliegl, Heike" . . . . "All\u2013Metal Aromaticity: Revisiting the Ring Current Model among Transition Metal Clusters"@en . "3"^^ .