About: Molecular structures of arachno-decaborane derivatives 6,9-X2B8H10 (X = CH2, NH, Se) including a gas-phase electron-diffraction study of 6,9-C2B8H14

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About: Molecular structures of arachno-decaborane derivatives 6,9-X2B8H10 (X = CH2, NH, Se) including a gas-phase electron-diffraction study of 6,9-C2B8H14 Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Molekulové struktury arachno-dekaboranových derivátů 6,9-X2B8H10 (X = CH2, NH,Se) včetně studie 6,9-C2B8H14 pomocí elektronové difrakce v plynné fázi. (cs) The molecular structures of the three heterodecaboranes arachno-6,9-C2B8H14, arachno-6,9-N2B8H12, and arachno-6,9-Se2B8H10 have been determined by ab initio MO theory. In addition, the structure of arachno-6,9-C2B8H14 was experimentally determined using gas-phase electron diffraction (GED). The accuracy of all four of these structures has been confirmed by the good agreement of the B-11 chemical shifts calculated at the GIAO-MP2 level with the experimental values. A comparison of the GIAO-HF and GIAO-MP2 methods shows that for these heteroborane clusters, electron correlation effects on the computed delta(B-11) values are quite substantial and that it is necessary to go beyond the HF level in the NMR computation. The molecular structures of the three heterodecaboranes arachno-6,9-C2B8H14, arachno-6,9-N2B8H12, and arachno-6,9-Se2B8H10 have been determined by ab initio MO theory. In addition, the structure of arachno-6,9-C2B8H14 was experimentally determined using gas-phase electron diffraction (GED). The accuracy of all four of these structures has been confirmed by the good agreement of the B-11 chemical shifts calculated at the GIAO-MP2 level with the experimental values. A comparison of the GIAO-HF and GIAO-MP2 methods shows that for these heteroborane clusters, electron correlation effects on the computed delta(B-11) values are quite substantial and that it is necessary to go beyond the HF level in the NMR computation. (en)
Title	Molecular structures of arachno-decaborane derivatives 6,9-X2B8H10 (X = CH2, NH, Se) including a gas-phase electron-diffraction study of 6,9-C2B8H14 Molecular structures of arachno-decaborane derivatives 6,9-X2B8H10 (X = CH2, NH, Se) including a gas-phase electron-diffraction study of 6,9-C2B8H14 (en) Molekulové struktury arachno-dekaboranových derivátů 6,9-X2B8H10 (X = CH2, NH,Se) včetně studie 6,9-C2B8H14 pomocí elektronové difrakce v plynné fázi (cs)
skos:prefLabel	Molecular structures of arachno-decaborane derivatives 6,9-X2B8H10 (X = CH2, NH, Se) including a gas-phase electron-diffraction study of 6,9-C2B8H14 Molecular structures of arachno-decaborane derivatives 6,9-X2B8H10 (X = CH2, NH, Se) including a gas-phase electron-diffraction study of 6,9-C2B8H14 (en) Molekulové struktury arachno-dekaboranových derivátů 6,9-X2B8H10 (X = CH2, NH,Se) včetně studie 6,9-C2B8H14 pomocí elektronové difrakce v plynné fázi (cs)
skos:notation	RIV/61388980:_____/06:00050816!RIV07-MSM-61388980
http://linked.open.../vavai/riv/strany	6014;6019
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(LC523), Z(AV0Z40320502)
http://linked.open...iv/cisloPeriodika	15
http://linked.open...vai/riv/dodaniDat	2007
http://linked.open...aciTvurceVysledku	Holub, Josef Hnyk, Drahomír
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 anorganické chemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	486635
http://linked.open...ai/riv/idVysledku	RIV/61388980:_____/06:00050816
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	nuclear-magnetic-resonance; chemical-shift calculation; density-functional theory (en)
http://linked.open.../riv/klicoveSlovo	chemical-shift calculation density-functional theory nuclear-magnetic-resonance
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[E450A06A03BE]
http://linked.open...i/riv/nazevZdroje	Inorganic Chemistry
http://linked.open...in/vavai/riv/obor	CA
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	9 (xsd:int)
http://linked.open...vavai/riv/projekt	Perspective inorganic materials
http://linked.open...UplatneniVysledku	2006
http://linked.open...v/svazekPeriodika	45
http://linked.open...iv/tvurceVysledku	Holub, Josef Hnyk, Drahomír Rankin, D. W. H. Wann, D. A. Bühl, M. Robertson, H. E. Borisenko, K. B. Hayes, S. A. Mackie, I. D.
http://linked.open...n/vavai/riv/zamer	Design, syntéza a charakterizace klastrů, kompozitů, komplexů a dalších sloučenin na bázi anorganických látek; mechanismy a kinetika jejich interakcí
issn	0020-1669
number of pages	6 (xsd:int)

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