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Statements

Subject Item
n2:RIV%2F67985858%3A_____%2F13%3A00424454%21RIV14-GA0-67985858
rdf:type
skos:Concept n7:Vysledek
dcterms:description
The study reported herein focused on the electronic structure of the {Ru(NO)}6 fragment and characterization of the oxidation state of ruthenium in mer,trans-[RuCl3(Hind)2(NO)] (1; Hind = 1H-indazole) resulting from the reaction of mer,trans-[RuCl3(H2O)(Hind)2] (2) with NO in acetone or solid-state Anderson rearrangement of (H2ind)2[RuCl5(NO)] at 180 degrees C. The results of X-ray diffraction, 1H, 13C, and 15N NMR, EPR, IR, and UV/Vis spectroscopy, cyclic voltammetry, magnetic susceptibility, and XANES/EXAFS as well as theoretical data have been critically analyzed. The localized orbitals, domain-averaged Fermi holes, frontier orbitals, Mulliken population, and quantum theory of atoms-in-molecules (QTAIM) analyses are presented. In addition, mer,trans-[RuIIICl3(H2O)(Hind)2] (2) and trans-[RuIICl2(Hind)4] (3) were experimentally and theoretically investigated as reference compounds. A complete active space SCF calculation was performed to estimate the extent of antiferromagnetic spinspin coupling in 1. We found that the closed-shell structure {RuIII(NO)0}6 fits better to the physical/spectroscopic properties of 1, although {RuII(NO)+}6 is formally still suitable for describing the oxidation state of Ru in this entity. The study reported herein focused on the electronic structure of the {Ru(NO)}6 fragment and characterization of the oxidation state of ruthenium in mer,trans-[RuCl3(Hind)2(NO)] (1; Hind = 1H-indazole) resulting from the reaction of mer,trans-[RuCl3(H2O)(Hind)2] (2) with NO in acetone or solid-state Anderson rearrangement of (H2ind)2[RuCl5(NO)] at 180 degrees C. The results of X-ray diffraction, 1H, 13C, and 15N NMR, EPR, IR, and UV/Vis spectroscopy, cyclic voltammetry, magnetic susceptibility, and XANES/EXAFS as well as theoretical data have been critically analyzed. The localized orbitals, domain-averaged Fermi holes, frontier orbitals, Mulliken population, and quantum theory of atoms-in-molecules (QTAIM) analyses are presented. In addition, mer,trans-[RuIIICl3(H2O)(Hind)2] (2) and trans-[RuIICl2(Hind)4] (3) were experimentally and theoretically investigated as reference compounds. A complete active space SCF calculation was performed to estimate the extent of antiferromagnetic spinspin coupling in 1. We found that the closed-shell structure {RuIII(NO)0}6 fits better to the physical/spectroscopic properties of 1, although {RuII(NO)+}6 is formally still suitable for describing the oxidation state of Ru in this entity.
dcterms:title
On the Electronic Structure of mer,trans-[RuCl3(1H-indazole)2(NO)], a Hypothetical Metabolite of the Antitumor Drug Candidate KP1019: An Experimental and DFT Study On the Electronic Structure of mer,trans-[RuCl3(1H-indazole)2(NO)], a Hypothetical Metabolite of the Antitumor Drug Candidate KP1019: An Experimental and DFT Study
skos:prefLabel
On the Electronic Structure of mer,trans-[RuCl3(1H-indazole)2(NO)], a Hypothetical Metabolite of the Antitumor Drug Candidate KP1019: An Experimental and DFT Study On the Electronic Structure of mer,trans-[RuCl3(1H-indazole)2(NO)], a Hypothetical Metabolite of the Antitumor Drug Candidate KP1019: An Experimental and DFT Study
skos:notation
RIV/67985858:_____/13:00424454!RIV14-GA0-67985858
n7:predkladatel
n8:ico%3A67985858
n3:aktivita
n19:P n19:I
n3:aktivity
I, P(GA203/09/0118)
n3:cisloPeriodika
MAY
n3:dodaniDat
n10:2014
n3:domaciTvurceVysledku
n6:9028404
n3:druhVysledku
n17:J
n3:duvernostUdaju
n13:S
n3:entitaPredkladatele
n16:predkladatel
n3:idSjednocenehoVysledku
93868
n3:idVysledku
RIV/67985858:_____/13:00424454
n3:jazykVysledku
n5:eng
n3:klicovaSlova
ruthenium; electronic structure; antitumor agents
n3:klicoveSlovo
n12:antitumor%20agents n12:ruthenium n12:electronic%20structure
n3:kodStatuVydavatele
DE - Spolková republika Německo
n3:kontrolniKodProRIV
[B3EA125EC5C9]
n3:nazevZdroje
European Journal of Inorganic Chemistry
n3:obor
n9:CF
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
16
n3:projekt
n18:GA203%2F09%2F0118
n3:rokUplatneniVysledku
n10:2013
n3:svazekPeriodika
14
n3:tvurceVysledku
Cuzan, O. Ponec, Robert Biskupič, S. Zajac, D. A. Breza, M. Turta, C. Prodius, D. Gall, M. Shova, S. Rapta, P. Arion, V. B. Buchel, G. E. Schiessl, K. Bučinský, L. Kožíšek, J. Fronc, M.
n3:wos
000318510300004
s:issn
1434-1948
s:numberOfPages
15
n14:doi
10.1002/ejic.201201526