About: Structures of, and Related Consequences of Deprotonation on, Two C-s-Symmetric Arachno Nine-Vertex Heteroboranes, 4,6-X2B7H9 (X = CH2; S) Studied by Gas Electron Diffraction/Quantum Chemical Calculations and GIAO/NMR

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About: Structures of, and Related Consequences of Deprotonation on, Two C-s-Symmetric Arachno Nine-Vertex Heteroboranes, 4,6-X2B7H9 (X = CH2; S) Studied by Gas Electron Diffraction/Quantum Chemical Calculations and GIAO/NMR Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Gas-phase structure determinations have been performed for arachno-4,6-(CH2)(2)B7H9 and arachno-4,6-S2B7H9 by combining quantum-chemical calculations and gas electron diffraction (GED) data. In addition, the monoanion derivatives of each of the aforementioned species have been studied using ab initio calculations. In all cases, comparison with experimental B-11 NMR chemical shifts have been achieved by calculating the appropriate NMR chemical shifts using GIAO-MP2 methods and the IGLO-II basis set for various geometries, both experimental and calculated. The NMR parameters calculated for the geometry obtained from the SARACEN GED refinement appeared to be quite reasonable, and in general, the fit between theoretical and experimental delta(B-11) NMR was found to be consistently good for all four species investigated. Gas-phase structure determinations have been performed for arachno-4,6-(CH2)(2)B7H9 and arachno-4,6-S2B7H9 by combining quantum-chemical calculations and gas electron diffraction (GED) data. In addition, the monoanion derivatives of each of the aforementioned species have been studied using ab initio calculations. In all cases, comparison with experimental B-11 NMR chemical shifts have been achieved by calculating the appropriate NMR chemical shifts using GIAO-MP2 methods and the IGLO-II basis set for various geometries, both experimental and calculated. The NMR parameters calculated for the geometry obtained from the SARACEN GED refinement appeared to be quite reasonable, and in general, the fit between theoretical and experimental delta(B-11) NMR was found to be consistently good for all four species investigated. (en)
Title	Structures of, and Related Consequences of Deprotonation on, Two C-s-Symmetric Arachno Nine-Vertex Heteroboranes, 4,6-X2B7H9 (X = CH2; S) Studied by Gas Electron Diffraction/Quantum Chemical Calculations and GIAO/NMR Structures of, and Related Consequences of Deprotonation on, Two C-s-Symmetric Arachno Nine-Vertex Heteroboranes, 4,6-X2B7H9 (X = CH2; S) Studied by Gas Electron Diffraction/Quantum Chemical Calculations and GIAO/NMR (en)
skos:prefLabel	Structures of, and Related Consequences of Deprotonation on, Two C-s-Symmetric Arachno Nine-Vertex Heteroboranes, 4,6-X2B7H9 (X = CH2; S) Studied by Gas Electron Diffraction/Quantum Chemical Calculations and GIAO/NMR Structures of, and Related Consequences of Deprotonation on, Two C-s-Symmetric Arachno Nine-Vertex Heteroboranes, 4,6-X2B7H9 (X = CH2; S) Studied by Gas Electron Diffraction/Quantum Chemical Calculations and GIAO/NMR (en)
skos:notation	RIV/61388980:_____/13:00397220!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	8
http://linked.open...vai/riv/dodaniDat	2014
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	108435
http://linked.open...ai/riv/idVysledku	RIV/61388980:_____/13:00397220
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	GAUSSIAN-BASIS SETS; CORRELATED MOLECULAR CALCULATIONS; AB-INITIO CALCULATIONS (en)
http://linked.open.../riv/klicoveSlovo	AB-INITIO CALCULATIONS CORRELATED MOLECULAR CALCULATIONS GAUSSIAN-BASIS SETS
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[136AE69124C4]
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	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	52
http://linked.open...iv/tvurceVysledku	Holub, Josef Hnyk, Drahomír Wann, D. A. Lane, P. D. Robertson, H. E.
http://linked.open...ain/vavai/riv/wos	000317712000048
issn	0020-1669
number of pages	7 (xsd:int)
http://bibframe.org/vocab/doi	10.1021/ic302776d

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