About: The structure of 1-thia-closo-decaborane(9), 1-SB9H9, as determined by microwave spectroscopy and quantum chemical calculations.

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About: The structure of 1-thia-closo-decaborane(9), 1-SB9H9, as determined by microwave spectroscopy and quantum chemical calculations. Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The microwave spectrum of 1-thia-closo-decaborane(9), 1-SB9H9, has been investigated in the 12-61 GHz spectral region. The molecule has C-4v symmetry. The spectra of five isotopomers have been assigned, and a precise substitution structure of the non-hydrogen atoms has been determined. It was found that the axial sulfur atom causes a substantial expansion of the 134 belt adjacent to sulfur and hence leads to a significant distortion from a regular bicapped square antiprismatic structure. The experimental work has been supplemented by high-level ab initio (MP2/6-311G) and density functional theory calculations (B3LYP/6-311G and B3LYP/cc-pVTZ). The agreement between the substitution structure and the two DFT calculations is very good in each case. The agreement is considerably poorer for the MP2/6-311G calculations, particularly for the sulfur-boron bond length. The microwave spectrum of 1-thia-closo-decaborane(9), 1-SB9H9, has been investigated in the 12-61 GHz spectral region. The molecule has C-4v symmetry. The spectra of five isotopomers have been assigned, and a precise substitution structure of the non-hydrogen atoms has been determined. It was found that the axial sulfur atom causes a substantial expansion of the 134 belt adjacent to sulfur and hence leads to a significant distortion from a regular bicapped square antiprismatic structure. The experimental work has been supplemented by high-level ab initio (MP2/6-311G) and density functional theory calculations (B3LYP/6-311G and B3LYP/cc-pVTZ). The agreement between the substitution structure and the two DFT calculations is very good in each case. The agreement is considerably poorer for the MP2/6-311G calculations, particularly for the sulfur-boron bond length. (en)
Title	The structure of 1-thia-closo-decaborane(9), 1-SB9H9, as determined by microwave spectroscopy and quantum chemical calculations. The structure of 1-thia-closo-decaborane(9), 1-SB9H9, as determined by microwave spectroscopy and quantum chemical calculations. (en)
skos:prefLabel	The structure of 1-thia-closo-decaborane(9), 1-SB9H9, as determined by microwave spectroscopy and quantum chemical calculations. The structure of 1-thia-closo-decaborane(9), 1-SB9H9, as determined by microwave spectroscopy and quantum chemical calculations. (en)
skos:notation	RIV/61388980:_____/02:50023018!RIV/2003/AV0/A50003/N
http://linked.open.../vavai/riv/strany	4574;4578
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(LN00A028), Z(AV0Z4032918)
http://linked.open...iv/cisloPeriodika	17
http://linked.open...vai/riv/dodaniDat	2003
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	665488
http://linked.open...ai/riv/idVysledku	RIV/61388980:_____/02:50023018
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	molecular-structure; substitution; spectrum (en)
http://linked.open.../riv/klicoveSlovo	molecular-structure spectrum substitution
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[697DCAEA1FAD]
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	4 (xsd:int)
http://linked.open...ocetUcastnikuAkce	0 (xsd:int)
http://linked.open...nichUcastnikuAkce	0 (xsd:int)
http://linked.open...vavai/riv/projekt	New inorganic compounds and advanced materials
http://linked.open...UplatneniVysledku	2002
http://linked.open...v/svazekPeriodika	41
http://linked.open...iv/tvurceVysledku	Holub, Josef Hnyk, Drahomír Mollendal, H. Samdal, S.
http://linked.open...n/vavai/riv/zamer	Synthesis and structure of novel (inorganic) compounds, clusters and composites; mechanisms of conversion and transfer in systems involving inorganic substance
issn	0020-1669
number of pages	5 (xsd:int)

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