About: The Nature of M-O Bond in MOX4 Compounds (M=Os,Ru; X=F,Cl,Br,I)

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About: The Nature of M-O Bond in MOX4 Compounds (M=Os,Ru; X=F,Cl,Br,I) Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	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, (cs) 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. (en)
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) (cs) The Nature of M-O Bond in MOX4 Compounds (M=Os,Ru; X=F,Cl,Br,I) (en)
skos:prefLabel	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) (cs) The Nature of M-O Bond in MOX4 Compounds (M=Os,Ru; X=F,Cl,Br,I) (en)
skos:notation	RIV/67985858:_____/06:00049445!RIV07-AV0-67985858
http://linked.open.../vavai/riv/strany	899;906
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(IAA4072403), Z(AV0Z40720504)
http://linked.open...iv/cisloPeriodika	3
http://linked.open...vai/riv/dodaniDat	2007
http://linked.open...aciTvurceVysledku	Ponec, Robert
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	Ústav chemických procesů AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	487814
http://linked.open...ai/riv/idVysledku	RIV/67985858:_____/06:00049445
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	chemical bonding; osmium; ruthenium (en)
http://linked.open.../riv/klicoveSlovo	osmium ruthenium chemical bonding
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[52DD79CA78A7]
http://linked.open...i/riv/nazevZdroje	Inorganica chimica acta
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...vavai/riv/projekt	Chemical structures from the analysis of pair density and related quantities
http://linked.open...UplatneniVysledku	2006
http://linked.open...v/svazekPeriodika	359
http://linked.open...iv/tvurceVysledku	Ponec, Robert Sundberg, M. R.
http://linked.open...n/vavai/riv/zamer	Investigation of multiphase reacting systems for the design of processes important in synthesis and preparation of novel materials, in energy production and in environmental protection
issn	0020-1693
number of pages	8 (xsd:int)

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