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Statements

Subject Item
n2:RIV%2F60461373%3A22310%2F14%3A43897410%21RIV15-MSM-22310___
rdf:type
skos:Concept n19:Vysledek
dcterms: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 rotation barriers 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. 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 rotation barriers 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.
dcterms:title
Structural flexibility of 2-hetaryl chromium aminocarbene complexes: Experimental and theoretical evidence Structural flexibility of 2-hetaryl chromium aminocarbene complexes: Experimental and theoretical evidence
skos:prefLabel
Structural flexibility of 2-hetaryl chromium aminocarbene complexes: Experimental and theoretical evidence Structural flexibility of 2-hetaryl chromium aminocarbene complexes: Experimental and theoretical evidence
skos:notation
RIV/60461373:22310/14:43897410!RIV15-MSM-22310___
n3:aktivita
n7:I n7:S n7:P
n3:aktivity
I, P(LD14129), S
n3:cisloPeriodika
September 2014
n3:dodaniDat
n16:2015
n3:domaciTvurceVysledku
n9:4395301 n9:5642272 n9:6702198 n9:3694291 n9:2013223
n3:druhVysledku
n10:J
n3:duvernostUdaju
n14:S
n3:entitaPredkladatele
n17:predkladatel
n3:idSjednocenehoVysledku
47865
n3:idVysledku
RIV/60461373:22310/14:43897410
n3:jazykVysledku
n18:eng
n3:klicovaSlova
Structure-energy relationship; Reduction potential; Potential energy surface; Density functional theory; Transition metal complex
n3:klicoveSlovo
n4:Density%20functional%20theory n4:Transition%20metal%20complex n4:Potential%20energy%20surface n4:Reduction%20potential n4:Structure-energy%20relationship
n3:kodStatuVydavatele
NL - Nizozemsko
n3:kontrolniKodProRIV
[7CE029AFCF79]
n3:nazevZdroje
Inorganica Chimica Acta
n3:obor
n13:CA
n3:pocetDomacichTvurcuVysledku
5
n3:pocetTvurcuVysledku
6
n3:projekt
n15:LD14129
n3:rokUplatneniVysledku
n16:2014
n3:svazekPeriodika
421
n3:tvurceVysledku
Záliš, Stanislav Hoskovcová, Irena Čejka, Jan Tobrman, Tomáš Kvapilová, Hana Eigner, Václav
n3:wos
000341439300057
s:issn
0020-1693
s:numberOfPages
7
n11:doi
10.1016/j.ica.2014.06.028
n6:organizacniJednotka
22310