Is NICS a reliable aromaticity index for transition metal clusters?

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F15%3A00084551" target="_blank" >RIV/00216224:14740/15:00084551 - isvavai.cz</a>

Result on the web

<a href="http://download.springer.com/static/pdf/223/art%253A10.1007%252Fs00214-015-1617-7.pdf?originUrl=http%3A%2F%2Flink.springer.com%2Farticle%2F10.1007%2Fs00214-015-1617-7&token2=exp=1446630782~acl=%2Fstatic%2Fpdf%2F223%2Fart%25253A10.1007%25252Fs00214-015-16" target="_blank" >http://download.springer.com/static/pdf/223/art%253A10.1007%252Fs00214-015-1617-7.pdf?originUrl=http%3A%2F%2Flink.springer.com%2Farticle%2F10.1007%2Fs00214-015-1617-7&token2=exp=1446630782~acl=%2Fstatic%2Fpdf%2F223%2Fart%25253A10.1007%25252Fs00214-015-16</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s00214-015-1617-7" target="_blank" >10.1007/s00214-015-1617-7</a>

Result language

angličtina

Original language name

Is NICS a reliable aromaticity index for transition metal clusters?

Original language description

In the present account the nature of aromaticity/antiaromaticity of fourteen metallic complexes/clusters are reexamined. These species were classified as aromatic by means of different nucleus independent chemical shift (NICS) based approaches, previously. Visualization of the current density and magnetizability of atomic basins reveals that none of the studied systems are magnetic aromatic, i.e. sustain diamagnetic ring current. It is demonstrated that negative NICS values near the ring plane of the studied molecules originates from remarkably strong local paramagnetic current around their transition metal atom nuclei. This phenomenon has been observed only for Sc3-all-metal cluster but current study demonstrates that the influence of the local paramagnetic currents around transition metal atoms on NICS is a general phenomenon that must be carefully considered prior to classification of the metallic systems as aromatic.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

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Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2015

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Theoretical Chemistry Accounts

ISSN

1432-881X

e-ISSN

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Volume of the periodical

134

Issue of the periodical within the volume

2

Country of publishing house

US - UNITED STATES

Number of pages

9

Pages from-to

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UT code for WoS article

000352088300001

EID of the result in the Scopus database

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