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Statements

Subject Item
n2:RIV%2F67985858%3A_____%2F06%3A00049445%21RIV07-AV0-67985858
rdf:type
n3:Vysledek skos:Concept
dcterms:description
The nature of M-O bond in MOX4 compounds (where M = Ru or Os and X = F, Cl, Br or I) was analyzed by DFT (Density Functional Theory) methods at the BP86/LANL2DZ level of theory. The obtained charge density was analyzed by Fermi hole analysis, NBO (Natural Bond Order) analysis and AIM-based (Atoms-in-Molecules) methods. The M-O bond is essentially a triple bond, although strongly polarized. The clearest differences in bonding between the Ru and Os compounds can be found in the M-O ? bonds, where in the Os compounds we find more charge density resting close to O. The nature of M-O bond in MOX4 compounds (where M = Ru or Os and X = F, Cl, Br or I) was analyzed by DFT (Density Functional Theory) methods at the BP86/LANL2DZ level of theory. The obtained charge density was analyzed by Fermi hole analysis, NBO (Natural Bond Order) analysis and AIM-based (Atoms-in-Molecules) methods. The M-O bond is essentially a triple bond, although strongly polarized. The clearest differences in bonding between the Ru and Os compounds can be found in the M-O ? bonds, where in the Os compounds we find more charge density resting close to O. Povaha vazby M-O ve sloučeninách typu MOX4 (M=Ru, Os a XZ=F,Cl,Br,I) byla analyzována na B3LYP/LANL2DZ úrovni. Získaná matice hustoty byla analyzována pomocí analýzy doménově průměrovaných Fermiho děr, NBO analýzy a AIM metodologie. Vazba M-O je v zásadě trojná, avšak velmi polární vazba. Nejvýznamnější rozdíl mezi Ru a Os sloučeninami se pozoruje u M-O sigma vazby,
dcterms:title
The Nature of M-O Bond in MOX4 Compounds (M=Os,Ru; X=F,Cl,Br,I) Povaha vazby M-O v sloučeninách typu MOX4 (M=Ru, Os a XZ=F,Cl,Br,I) The Nature of M-O Bond in MOX4 Compounds (M=Os,Ru; X=F,Cl,Br,I)
skos:prefLabel
The Nature of M-O Bond in MOX4 Compounds (M=Os,Ru; X=F,Cl,Br,I) The Nature of M-O Bond in MOX4 Compounds (M=Os,Ru; X=F,Cl,Br,I) Povaha vazby M-O v sloučeninách typu MOX4 (M=Ru, Os a XZ=F,Cl,Br,I)
skos:notation
RIV/67985858:_____/06:00049445!RIV07-AV0-67985858
n5:strany
899;906
n5:aktivita
n8:Z n8:P
n5:aktivity
P(IAA4072403), Z(AV0Z40720504)
n5:cisloPeriodika
3
n5:dodaniDat
n16:2007
n5:domaciTvurceVysledku
n17:9028404
n5:druhVysledku
n10:J
n5:duvernostUdaju
n18:S
n5:entitaPredkladatele
n12:predkladatel
n5:idSjednocenehoVysledku
487814
n5:idVysledku
RIV/67985858:_____/06:00049445
n5:jazykVysledku
n14:eng
n5:klicovaSlova
chemical bonding; osmium; ruthenium
n5:klicoveSlovo
n6:ruthenium n6:osmium n6:chemical%20bonding
n5:kodStatuVydavatele
NL - Nizozemsko
n5:kontrolniKodProRIV
[52DD79CA78A7]
n5:nazevZdroje
Inorganica chimica acta
n5:obor
n11:CF
n5:pocetDomacichTvurcuVysledku
1
n5:pocetTvurcuVysledku
2
n5:projekt
n9:IAA4072403
n5:rokUplatneniVysledku
n16:2006
n5:svazekPeriodika
359
n5:tvurceVysledku
Ponec, Robert Sundberg, M. R.
n5:zamer
n13:AV0Z40720504
s:issn
0020-1693
s:numberOfPages
8