All-Metal Aromaticity; Illusion or Reality?

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F13%3A00068055" target="_blank" >RIV/00216224:14310/13:00068055 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

All-Metal Aromaticity; Illusion or Reality?

Popis výsledku v původním jazyce

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. Weperformed 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

Název v anglickém jazyce

All-Metal Aromaticity; Illusion or Reality?

Popis výsledku anglicky

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. Weperformed 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

Druh

O - Ostatní výsledky

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

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Návaznosti

O - Projekt operacniho programu

Rok uplatnění

2013

Kód důvěrnosti údajů

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