All-Metal Aromaticity; Illusion or Reality?

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Publikace nespadá pod Filozofickou fakultu, ale pod Přírodovědeckou fakultu. Oficiální stránka publikace je na webu muni.cz.
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FOROUTANNEJAD Cina

Rok publikování 2013
Druh Další prezentace na konferencích
Fakulta / Pracoviště MU

Přírodovědecká fakulta

Citace
Popis Magnetic Aromaticity from NICS to Bond Magnetizability by Cina Foroutan-Nejad Nucleus Independent Chemical Shift, NICS, is one of the most employed probes for measuring the so-called "magnetic aromaticity", whatever it is! NICS has been used for measuring and comparing the "aromaticity" among different classes of molecules containing main-group and transition-metal atoms. But, to what extent NICS really measures the "electronic ring current", which is assumed to be the source of magnetic aromaticity. We performed a systematic study to probe the influence of various factors on the magnitude of the NICS values. Our investigations suggest that NICS values might be contaminated by two main factors; the local electron density and the size of aromatic rings. Measuring the influence of p(r) on the magnetic shielding of arbitrary points in molecular space, i.e. NICS, is not a trivial task. We assumed the following form for the influence of p(r) on the non-atom centered shielding, i.e. NICS
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