Structural flexibility of 2-hetaryl chromium aminocarbene complexes: Experimental and theoretical evidence
The result's identifiers
Result code in 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>
Alternative codes found
RIV/60461373:22310/14:43897410
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Structural flexibility of 2-hetaryl chromium aminocarbene complexes: Experimental and theoretical evidence
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/LD14129" target="_blank" >LD14129: Structure and dynamics of excited and redox states of photocatalytic complexes</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Inorganica chimica acta
ISSN
0020-1693
e-ISSN
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Volume of the periodical
421
Issue of the periodical within the volume
SEP 2014
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
7
Pages from-to
439-445
UT code for WoS article
000341439300057
EID of the result in the Scopus database
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