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Statements

Subject Item
n2:RIV%2F61388971%3A_____%2F07%3A00089190%21RIV08-AV0-61388971
rdf:type
n10:Vysledek skos:Concept
dcterms:description
Teoretické studium organokových komplexů typu Pt(0)-olefin obsahující terciární fosfinové ligandy bylo zaměřeno na sílu elektronické interakce platina-olefin. Elektronické efekty v řadě derivátů ethylénu byly vyhodnocován pomocí vazebné energie Pt-olefin vypočtené s využitím DFT a MP2 korelační teorie. Byly vybrány organokovové sloučeniny obecného vzorce (R1R2C=CR3R4)Pt(PH3)2 [R = různé substituenty], přičemž zvolené olefiny měly skupiny přitahující i odpuzující elektrony. Stabilita koordinačních sloučenin rostla s rostoucím elektron-akceptorovým charakterem substituentů Theoretical investigation of Pt(0)-olefin organometallic complexes containing tertiary phosphine ligands was focused on the strength of platinum-olefin electronic interaction. DFT theoretical study of electronic effects in a substantial number of ethylene derivatives was evaluated in terms of the Pt-olefin binding energy using MP2 correlation theory. Organometallics bearing coordinated olefins with general formula (R1R2C=CR3R4)Pt(PH3)2 [R=various substituents] had been selected, including olefins containing both electron-donor substituents as well as electronwithdrawing groups. The stability of the corresponding complexes increases with a strengthening electron-withdrawal ability of the olefin substituents Theoretical investigation of Pt(0)-olefin organometallic complexes containing tertiary phosphine ligands was focused on the strength of platinum-olefin electronic interaction. DFT theoretical study of electronic effects in a substantial number of ethylene derivatives was evaluated in terms of the Pt-olefin binding energy using MP2 correlation theory. Organometallics bearing coordinated olefins with general formula (R1R2C=CR3R4)Pt(PH3)2 [R=various substituents] had been selected, including olefins containing both electron-donor substituents as well as electronwithdrawing groups. The stability of the corresponding complexes increases with a strengthening electron-withdrawal ability of the olefin substituents
dcterms:title
The platinum-olefin binding energy in series of (PH3)2Pt(olefin) The platinum-olefin binding energy in series of (PH3)2Pt(olefin) Vazebná energie platina-olefin v serii komplexů (PH3)2Pt(olefin) – teoretická studie
skos:prefLabel
The platinum-olefin binding energy in series of (PH3)2Pt(olefin) The platinum-olefin binding energy in series of (PH3)2Pt(olefin) Vazebná energie platina-olefin v serii komplexů (PH3)2Pt(olefin) – teoretická studie
skos:notation
RIV/61388971:_____/07:00089190!RIV08-AV0-61388971
n3:strany
1009;1016
n3:aktivita
n15:V n15:Z
n3:aktivity
V, Z(AV0Z50200510)
n3:cisloPeriodika
9
n3:dodaniDat
n14:2008
n3:domaciTvurceVysledku
n9:1927469
n3:druhVysledku
n11:J
n3:duvernostUdaju
n16:S
n3:entitaPredkladatele
n17:predkladatel
n3:idSjednocenehoVysledku
441544
n3:idVysledku
RIV/61388971:_____/07:00089190
n3:jazykVysledku
n12:eng
n3:klicovaSlova
binding energy; dft; molecular modeling
n3:klicoveSlovo
n5:binding%20energy n5:molecular%20modeling n5:dft
n3:kodStatuVydavatele
CZ - Česká republika
n3:kontrolniKodProRIV
[92CA5387F73F]
n3:nazevZdroje
Journal of Molecular Modeling
n3:obor
n6:EE
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
5
n3:rokUplatneniVysledku
n14:2007
n3:svazekPeriodika
13
n3:tvurceVysledku
Červený, L. Kačer, P. Kuzma, Marek Karhánek, D. Šplíchalová, J.
n3:zamer
n13:AV0Z50200510
s:issn
1610-2940
s:numberOfPages
8