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

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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. (en)
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 (en)
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 (en)
skos:notation	RIV/60461373:22310/14:43897410!RIV15-MSM-22310___
http://linked.open...avai/riv/aktivita	I P S
http://linked.open...avai/riv/aktivity	I, P(LD14129), S
http://linked.open...iv/cisloPeriodika	September 2014
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	Kvapilová, Hana Hoskovcová, Irena Čejka, Jan Tobrman, Tomáš Eigner, Václav
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Vysoká škola chemicko-technologická v Praze / Fakulta chemické technologie
http://linked.open...dnocenehoVysledku	47865
http://linked.open...ai/riv/idVysledku	RIV/60461373:22310/14:43897410
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Structure-energy relationship; Reduction potential; Potential energy surface; Density functional theory; Transition metal complex (en)
http://linked.open.../riv/klicoveSlovo	Reduction potential Potential energy surface Structure-energy relationship Transition metal complex Density functional theory
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[7CE029AFCF79]
http://linked.open...i/riv/nazevZdroje	Inorganica Chimica Acta
http://linked.open...in/vavai/riv/obor	CA
http://linked.open...ichTvurcuVysledku	5 (xsd:int)
http://linked.open...cetTvurcuVysledku	6 (xsd:int)
http://linked.open...vavai/riv/projekt	Structure and dynamics of excited and redox states of photocatalytic complexes
http://linked.open...UplatneniVysledku	2014
http://linked.open...v/svazekPeriodika	421
http://linked.open...iv/tvurceVysledku	Záliš, Stanislav Tobrman, Tomáš Kvapilová, Hana Eigner, Václav Čejka, Jan Hoskovcová, Irena
http://linked.open...ain/vavai/riv/wos	000341439300057
issn	0020-1693
number of pages	7 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.ica.2014.06.028
http://localhost/t...ganizacniJednotka	22310

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