Structural flexibility of 2-hetaryl chromium aminocarbene complexes: Experimental and theoretical evidence

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F14%3A00433941" target="_blank" >RIV/61388955:_____/14:00433941 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/60461373:22310/14:43897410

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.ica.2014.06.028" target="_blank" >http://dx.doi.org/10.1016/j.ica.2014.06.028</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.ica.2014.06.028" target="_blank" >10.1016/j.ica.2014.06.028</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Structural flexibility of 2-hetaryl chromium aminocarbene complexes: Experimental and theoretical evidence

Popis výsledku v původním jazyce

Chromium aminocarbene complexes [(CO)(5)Cr = C(N(CH3)(2))R], R = N-methyl-2-pyrrolyl, 2-thienyl and 2-furyl were prepared and structurally characterized. X-ray study indicated two stable rotamers in case of compounds containing 2-thienyl and 2-furyl substituents. DFT calculations well interpreted structural parameters of all studied complexes. Calculations of potential energy surfaces (PES) for neutral species confirmed existence of two energy minima on the potential energy surfaces. Calculated rotationbarriers increase in the series 2-furyl, 2-thienyl and N-methyl-2-pyrrolyl, respectively. The PES scans for compounds in one-electron reduced states essentially reveal opposite behavior to the one observed for neutral complexes. Connection is drawn between the observed structural flexibility and electrochemical properties of the compounds. (C) 2014 Elsevier B.V. All rights reserved.

Název v anglickém jazyce

Structural flexibility of 2-hetaryl chromium aminocarbene complexes: Experimental and theoretical evidence

Popis výsledku anglicky

Chromium aminocarbene complexes [(CO)(5)Cr = C(N(CH3)(2))R], R = N-methyl-2-pyrrolyl, 2-thienyl and 2-furyl were prepared and structurally characterized. X-ray study indicated two stable rotamers in case of compounds containing 2-thienyl and 2-furyl substituents. DFT calculations well interpreted structural parameters of all studied complexes. Calculations of potential energy surfaces (PES) for neutral species confirmed existence of two energy minima on the potential energy surfaces. Calculated rotationbarriers increase in the series 2-furyl, 2-thienyl and N-methyl-2-pyrrolyl, respectively. The PES scans for compounds in one-electron reduced states essentially reveal opposite behavior to the one observed for neutral complexes. Connection is drawn between the observed structural flexibility and electrochemical properties of the compounds. (C) 2014 Elsevier B.V. All rights reserved.

Druh

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

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/LD14129" target="_blank" >LD14129: Struktura a dynamika excitovaných a redoxních stavů fotokatalytických komplexů</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2014

Kód důvěrnosti údajů

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

Název periodika

Inorganica chimica acta

ISSN

0020-1693

e-ISSN

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Svazek periodika

421

Číslo periodika v rámci svazku

SEP 2014

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

7

Strana od-do

439-445

Kód UT WoS článku

000341439300057

EID výsledku v databázi Scopus

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