BADRI, Zahra, Shubhrodeep PATHAK, Heike FLIEGL, Parviz RASHIDI-RANJBAR, Radovan BAST, Radek MAREK, Cina FOROUTANNEJAD and Kenneth RUUD. All–Metal Aromaticity: Revisiting the Ring Current Model among Transition Metal Clusters. Journal of Chemical Theory and Computation. Washington: American Chemical Society, 2013, vol. 9, No 11, p. 4789-4796. ISSN 1549-9618. doi:10.1021/ct4007184.
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Basic information
Original name All–Metal Aromaticity: Revisiting the Ring Current Model among Transition Metal Clusters
Authors BADRI, Zahra (364 Islamic Republic of Iran, belonging to the institution), Shubhrodeep PATHAK (356 India), Heike FLIEGL (578 Norway), Parviz RASHIDI-RANJBAR (364 Islamic Republic of Iran), Radovan BAST (250 France), Radek MAREK (203 Czech Republic, guarantor, belonging to the institution), Cina FOROUTANNEJAD (364 Islamic Republic of Iran, belonging to the institution) and Kenneth RUUD (578 Norway).
Edition Journal of Chemical Theory and Computation, Washington, American Chemical Society, 2013, 1549-9618.
Other information
Original language English
Type of outcome Article in a journal
Field of Study 10403 Physical chemistry
Country of publisher United States of America
Confidentiality degree is not subject to a state or trade secret
WWW DOI: 10.1021/ct4007184
Impact factor Impact factor: 5.310
RIV identification code RIV/00216224:14740/13:00066466
Organization unit Central European Institute of Technology
UT WoS 000327044500013
Keywords in English Ring Current Model; Magnetizability; All-Metal Aromaticity; DFT; MCSCF
Tags rivok
Tags International impact, Reviewed
Changed by Changed by: prof. RNDr. Radek Marek, Ph.D., učo 381. Changed: 1. 10. 2014 11:33.
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. Integrated MCSCF current strength susceptibilities as well as a visual analysis of the calculated current densities confirm the interpretations based on the QTAIM magnetizabilities. In view of the new findings, we suggest a simple explanation based on classical electromagnetic theory to explain the anomalous magnetic shielding in different transition metal clusters. Our results suggest that the nature of magnetic aromaticity/antiaromaticity in transition–metal clusters should be assessed more carefully based on global indices.
ED1.1.00/02.0068, research and development projectName: CEITEC - central european institute of technology
EE2.3.30.0009, research and development projectName: Zaměstnáním čerstvých absolventů doktorského studia k vědecké excelenci
GAP206/12/0539, research and development projectName: Struktura a dynamika komplexů přechodných kovů a jejich interakce s kavitandy (Acronym: METALIN)
Investor: Czech Science Foundation
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