About: The gaseous structure of closo-9,12-(SH)(2)-1,2-C2B10H10, a modifier of gold surfaces, as determined using electron diffraction and computational methods

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About: The gaseous structure of closo-9,12-(SH)(2)-1,2-C2B10H10, a modifier of gold surfaces, as determined using electron diffraction and computational methods Goto Sponge NotDistinct Permalink

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Description	The molecular structure of closo-9,12-(SH)(2)-1,2-C2B10H10 has been determined by the concerted use of quantum chemical calculations and gas electron diffraction (GED). For the purposes of GED, the architecture of the carbaborane cage was simplified to allow it to have C-2v symmetry, while the positioning of the thiol groups means that the molecule had overall C-1 symmetry. The accuracy of the experimental structure, as well as that calculated at the MP2(full)/6-311++G(3df,3pd) level, has been gauged by comparison of experimental B-11 NMR chemical shifts with those calculated using gauge-invariant atomic orbitals (GIAO) methods. The inclusion of electron correlation in the magnetic property calculations (GIAO-MP2) gave superior results to those carried out using GIAO-HF. The electronic structure of this derivative, with respect to its directional interaction with a metal surface, is outlined. The molecular structure of closo-9,12-(SH)(2)-1,2-C2B10H10 has been determined by the concerted use of quantum chemical calculations and gas electron diffraction (GED). For the purposes of GED, the architecture of the carbaborane cage was simplified to allow it to have C-2v symmetry, while the positioning of the thiol groups means that the molecule had overall C-1 symmetry. The accuracy of the experimental structure, as well as that calculated at the MP2(full)/6-311++G(3df,3pd) level, has been gauged by comparison of experimental B-11 NMR chemical shifts with those calculated using gauge-invariant atomic orbitals (GIAO) methods. The inclusion of electron correlation in the magnetic property calculations (GIAO-MP2) gave superior results to those carried out using GIAO-HF. The electronic structure of this derivative, with respect to its directional interaction with a metal surface, is outlined. (en)
Title	The gaseous structure of closo-9,12-(SH)(2)-1,2-C2B10H10, a modifier of gold surfaces, as determined using electron diffraction and computational methods The gaseous structure of closo-9,12-(SH)(2)-1,2-C2B10H10, a modifier of gold surfaces, as determined using electron diffraction and computational methods (en)
skos:prefLabel	The gaseous structure of closo-9,12-(SH)(2)-1,2-C2B10H10, a modifier of gold surfaces, as determined using electron diffraction and computational methods The gaseous structure of closo-9,12-(SH)(2)-1,2-C2B10H10, a modifier of gold surfaces, as determined using electron diffraction and computational methods (en)
skos:notation	RIV/61388980:_____/13:00421785!RIV14-GA0-61388980
http://linked.open...avai/riv/aktivita	I P
http://linked.open...avai/riv/aktivity	I, P(GAP208/10/2269)
http://linked.open...iv/cisloPeriodika	33
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Hnyk, Drahomír Baše, Tomáš
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	76193
http://linked.open...ai/riv/idVysledku	RIV/61388980:_____/13:00421785
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	AB-INITIO CALCULATIONS; GAUSSIAN-BASIS SETS; CORRELATED MOLECULAR CALCULATIONS; THERMOCHEMISTRY; CARBABORANES (en)
http://linked.open.../riv/klicoveSlovo	AB-INITIO CALCULATIONS CORRELATED MOLECULAR CALCULATIONS GAUSSIAN-BASIS SETS CARBABORANES THERMOCHEMISTRY
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[F969EAF19530]
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	Vývoj a strukturní charateristika možných prekursorů borových nanotrubic na bázi spojených ikosahedronů. Sdílené ikosahedrony kovem.
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	42
http://linked.open...iv/tvurceVysledku	Hnyk, Drahomír Baše, Tomáš Wann, D. A. Lane, P. D. Robertson, H. E.
http://linked.open...ain/vavai/riv/wos	000322525100028
issn	1477-9226
number of pages	5 (xsd:int)
http://bibframe.org/vocab/doi	10.1039/c3dt51393a

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