Is NICS a reliable aromaticity index for transition metal clusters?

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Is NICS a reliable aromaticity index for transition metal clusters?

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Is NICS a reliable aromaticity index for transition metal clusters?

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název periodika

Theoretical Chemistry Accounts

ISSN

1432-881X

e-ISSN

—

Svazek periodika

134

Číslo periodika v rámci svazku

2

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

—

Kód UT WoS článku

000352088300001

EID výsledku v databázi Scopus

—