About: Why is the antipodal effect in closo-1-SB(9)H(9) so large? A possible explanation based on the geometry from the concerted use of gas electron diffraction and computational methods

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About: Why is the antipodal effect in closo-1-SB(9)H(9) so large? A possible explanation based on the geometry from the concerted use of gas electron diffraction and computational methods Goto Sponge NotDistinct Permalink

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Description	The molecular structure of 1-thia-closo-decaborane(9), 1-SB(9)H(9), has been determined by the concerted use of gas electron diffraction and quantum-chemical calculations. Assuming C(4v) symmetry, the cage structure was distorted from a symmetrically bicapped square antiprism (D(4d) symmetry) mainly through substantial expansion of the tetragonal belt of boron atoms adjacent to sulfur. The S-B and (B-B)(mean) distances are well determined with r(h1) = 193.86(14) and 182.14(8) pm, respectively. Geometrical parameters calculated using the MP2(full)/6-311++G method and at levels reported earlier [MP2(full)/6-311G, B3LYP/6-311G and B3LYP/cc-pVQZ], as well as calculated vibrational amplitudes and (11)B NMR chemical shifts, are in good agreement with the experimental findings. In particular, the so-called antipodal chemical shift of apical B(10) (71.8 ppm) is reproduced well by the GIAO-MP2 calculations and its large magnitude is schematically accounted for, as is the analogous antipodal chemical shift of B(12) in the twelve-vertex closo-1-SB(11)H(11). The molecular structure of 1-thia-closo-decaborane(9), 1-SB(9)H(9), has been determined by the concerted use of gas electron diffraction and quantum-chemical calculations. Assuming C(4v) symmetry, the cage structure was distorted from a symmetrically bicapped square antiprism (D(4d) symmetry) mainly through substantial expansion of the tetragonal belt of boron atoms adjacent to sulfur. The S-B and (B-B)(mean) distances are well determined with r(h1) = 193.86(14) and 182.14(8) pm, respectively. Geometrical parameters calculated using the MP2(full)/6-311++G method and at levels reported earlier [MP2(full)/6-311G, B3LYP/6-311G and B3LYP/cc-pVQZ], as well as calculated vibrational amplitudes and (11)B NMR chemical shifts, are in good agreement with the experimental findings. In particular, the so-called antipodal chemical shift of apical B(10) (71.8 ppm) is reproduced well by the GIAO-MP2 calculations and its large magnitude is schematically accounted for, as is the analogous antipodal chemical shift of B(12) in the twelve-vertex closo-1-SB(11)H(11). (en)
Title	Why is the antipodal effect in closo-1-SB(9)H(9) so large? A possible explanation based on the geometry from the concerted use of gas electron diffraction and computational methods Why is the antipodal effect in closo-1-SB(9)H(9) so large? A possible explanation based on the geometry from the concerted use of gas electron diffraction and computational methods (en)
skos:prefLabel	Why is the antipodal effect in closo-1-SB(9)H(9) so large? A possible explanation based on the geometry from the concerted use of gas electron diffraction and computational methods Why is the antipodal effect in closo-1-SB(9)H(9) so large? A possible explanation based on the geometry from the concerted use of gas electron diffraction and computational methods (en)
skos:notation	RIV/61388980:_____/11:00372315!RIV12-AV0-61388980
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(LC523), Z(AV0Z40320502)
http://linked.open...iv/cisloPeriodika	21
http://linked.open...vai/riv/dodaniDat	2012
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	241759
http://linked.open...ai/riv/idVysledku	RIV/61388980:_____/11:00372315
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	chemical-shift calculation; heteroboranes; boranes; 1-SB9H9 (en)
http://linked.open.../riv/klicoveSlovo	boranes 1-SB9H9 chemical-shift calculation heteroboranes
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[E8B4F1351229]
http://linked.open...i/riv/nazevZdroje	Dalton Transactions
http://linked.open...in/vavai/riv/obor	CA
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...vavai/riv/projekt	Perspective inorganic materials
http://linked.open...UplatneniVysledku	2011
http://linked.open...v/svazekPeriodika	40
http://linked.open...iv/tvurceVysledku	Holub, Josef Hnyk, Drahomír Samdal, S. Rankin, D. W. H. Wann, D. A.
http://linked.open...ain/vavai/riv/wos	000290869400013
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	1477-9226
number of pages	4 (xsd:int)
http://bibframe.org/vocab/doi	10.1039/c1dt10053j

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