About: Microwave Spectra and Structures of 1,2-(ortho)- and 1,7-(meta)-Carborane, C(2)B(10)H(12)

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Description	The microwave spectra,of 1,2- and 1,7-dicarba-closo-dodecaborane-(12), C(2)B(10)H(12)(ortho- and meta-carborane), have been recorded for the first time at room temperature in the 32-88 and 24-80 GHz spectral ranges, respectively. The spectra of the parent species (1,2-C(2)(11)B(10)H(12) and 1,7-C(2)(11)B(10)H(12)) have been assigned, together with those of four monosubstituted ((10)B) 1,2-C(2)(10)B(11)B(9)H(12) and 1,7-C(2)(10)B(11)B(9)H(12) isotopologues. The microwave spectra confirm that the structures of each of these two molecules are slightly distorted icosahedrons of C(2v) symmetry. A previous determination of the gaseous structures of these two carboranes by the gas electron-diffraction method was based on several assumptions about the B-B bond length differences. All B-B bond lengths have now been redetermined using the substitution (r(s)) method, which is independent of such restraints. Although several of the r(s) and electron-diffraction bona lengths are In good agreement, there are also differences of up to 0.026 angstrom. Quantum chemical calculations at the B3LYP/6-311++G(3df,3pd) level of theory have also,been performed. The microwave spectra,of 1,2- and 1,7-dicarba-closo-dodecaborane-(12), C(2)B(10)H(12)(ortho- and meta-carborane), have been recorded for the first time at room temperature in the 32-88 and 24-80 GHz spectral ranges, respectively. The spectra of the parent species (1,2-C(2)(11)B(10)H(12) and 1,7-C(2)(11)B(10)H(12)) have been assigned, together with those of four monosubstituted ((10)B) 1,2-C(2)(10)B(11)B(9)H(12) and 1,7-C(2)(10)B(11)B(9)H(12) isotopologues. The microwave spectra confirm that the structures of each of these two molecules are slightly distorted icosahedrons of C(2v) symmetry. A previous determination of the gaseous structures of these two carboranes by the gas electron-diffraction method was based on several assumptions about the B-B bond length differences. All B-B bond lengths have now been redetermined using the substitution (r(s)) method, which is independent of such restraints. Although several of the r(s) and electron-diffraction bona lengths are In good agreement, there are also differences of up to 0.026 angstrom. Quantum chemical calculations at the B3LYP/6-311++G(3df,3pd) level of theory have also,been performed. (en)
Title	Microwave Spectra and Structures of 1,2-(ortho)- and 1,7-(meta)-Carborane, C(2)B(10)H(12) Microwave Spectra and Structures of 1,2-(ortho)- and 1,7-(meta)-Carborane, C(2)B(10)H(12) (en)
skos:prefLabel	Microwave Spectra and Structures of 1,2-(ortho)- and 1,7-(meta)-Carborane, C(2)B(10)H(12) Microwave Spectra and Structures of 1,2-(ortho)- and 1,7-(meta)-Carborane, C(2)B(10)H(12) (en)
skos:notation	RIV/61388980:_____/11:00372675!RIV12-AV0-61388980
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GAP208/10/2269), Z(AV0Z40320502)
http://linked.open...iv/cisloPeriodika	15
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	212408
http://linked.open...ai/riv/idVysledku	RIV/61388980:_____/11:00372675
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	quantum-chemical calculations; molecular structures; cluster compounds; closo-carboranes; dipole-moments (en)
http://linked.open.../riv/klicoveSlovo	quantum-chemical calculations closo-carboranes cluster compounds dipole-moments molecular structures
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[1F57959B32D3]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry A
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...vavai/riv/projekt	Vývoj a strukturní charateristika možných prekursorů borových nanotrubic na bázi spojených ikosahedronů. Sdílené ikosahedrony kovem.
http://linked.open...UplatneniVysledku	2011
http://linked.open...v/svazekPeriodika	115
http://linked.open...iv/tvurceVysledku	Holub, Josef Hnyk, Drahomír Mollendal, H. Samdal, S.
http://linked.open...ain/vavai/riv/wos	000289403000020
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	1089-5639
number of pages	6 (xsd:int)
http://bibframe.org/vocab/doi	10.1021/jp200820d

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