About: Are octahedral ruthenium (II/III) and osmium (II/III) complexes always low-spin?     Goto   Sponge   NotDistinct   Permalink

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  • Pomocí TD-DFT a MRCI method byl studován vliv geometrických změn na spinovou multiplicitu základních stavů oktaedrálních komplexů ruthenia(II/III) a osmia(II/III). Na příkladu [RuCl6](4-) komplexu bylo ukázáno, že teprve po optimalizaci molekulové geometrie v roztoku, což vede ke zkrácení M-L vazebných délek o 0.2 Å, je dosaženo správného pořadí spinových stavů. (cs)
  • The influence of geometrical changes on the spin multiplicity of the ground states of the octahedral ruthenium(II/III) and osmium(II/III) complexes is investigated using the TD-DFT and MRCI methods. On the example of the [RuCl6](4-) complex, we show that only after the optimisation of the molecular geometry in a solvent, which shortens the M-L bond lengths by 0.2 Å, is the correct order of spin states obtained.
  • The influence of geometrical changes on the spin multiplicity of the ground states of the octahedral ruthenium(II/III) and osmium(II/III) complexes is investigated using the TD-DFT and MRCI methods. On the example of the [RuCl6](4-) complex, we show that only after the optimisation of the molecular geometry in a solvent, which shortens the M-L bond lengths by 0.2 Å, is the correct order of spin states obtained. (en)
Title
  • Are octahedral ruthenium (II/III) and osmium (II/III) complexes always low-spin?
  • Jsou oktadedrální komplexy ruthenia (II,III) a osmia (II,III) vždy nízkospinové? (cs)
  • Are octahedral ruthenium (II/III) and osmium (II/III) complexes always low-spin? (en)
skos:prefLabel
  • Are octahedral ruthenium (II/III) and osmium (II/III) complexes always low-spin?
  • Jsou oktadedrální komplexy ruthenia (II,III) a osmia (II,III) vždy nízkospinové? (cs)
  • Are octahedral ruthenium (II/III) and osmium (II/III) complexes always low-spin? (en)
skos:notation
  • RIV/61388963:_____/08:00313355!RIV09-AV0-61388963
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(LC512), Z(AV0Z40550506)
http://linked.open...iv/cisloPeriodika
  • 10
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
http://linked.open.../riv/druhVysledku
http://linked.open...iv/duvernostUdaju
http://linked.open...titaPredkladatele
http://linked.open...dnocenehoVysledku
  • 356994
http://linked.open...ai/riv/idVysledku
  • RIV/61388963:_____/08:00313355
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • ruthenium complexes; osmium; spin state; electronic spectra (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • CZ - Česká republika
http://linked.open...ontrolniKodProRIV
  • [AFD418C8DAF9]
http://linked.open...i/riv/nazevZdroje
  • Collection of Czechoslovak Chemical Communications
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
http://linked.open...vavai/riv/projekt
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 73
http://linked.open...iv/tvurceVysledku
  • Rulíšek, Lubomír
  • Srnec, Martin
  • Chalupský, Jakub
http://linked.open...ain/vavai/riv/wos
  • 000263121400001
http://linked.open...n/vavai/riv/zamer
issn
  • 0010-0765
number of pages
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