All-Metal Aromaticity; Illusion or Reality?

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Authors

FOROUTANNEJAD Cina

Year of publication 2013
Type Appeared in Conference without Proceedings
MU Faculty or unit

Faculty of Science

Citation
Description 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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