Počet záznamů: 1
Microwave Spectra and Structures of 1,2-(ortho)- and 1,7-(meta)-Carborane, C(2)B(10)H(12)
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SYSNO ASEP 0372675 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Microwave Spectra and Structures of 1,2-(ortho)- and 1,7-(meta)-Carborane, C(2)B(10)H(12) Tvůrce(i) Samdal, S. (NO)
Mollendal, H. (NO)
Hnyk, Drahomír (UACH-T) SAI, RID, ORCID
Holub, Josef (UACH-T) SAI, RID, ORCIDZdroj.dok. Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 115, č. 15 (2011), s. 3380-3385Poč.str. 6 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova quantum-chemical calculations ; molecular structures ; cluster compounds ; closo-carboranes ; dipole-moments Vědní obor RIV CA - Anorganická chemie CEP GAP208/10/2269 GA ČR - Grantová agentura ČR CEZ AV0Z40320502 - UACH-T (2005-2011) UT WOS 000289403000020 DOI 10.1021/jp200820d Anotace 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. Pracoviště Ústav anorganické chemie Kontakt Jana Kroneislová, krone@iic.cas.cz, Tel.: 311 236 931 Rok sběru 2012
Počet záznamů: 1