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

0372675 - ÚACH 2012 RIV US eng J - Článek v odborném periodiku
Samdal, S. - Mollendal, H. - Hnyk, Drahomír - Holub, Josef
Microwave Spectra and Structures of 1,2-(ortho)- and 1,7-(meta)-Carborane, C(2)B(10)H(12).
Journal of Physical Chemistry A. Roč. 115, č. 15 (2011), s. 3380-3385. ISSN 1089-5639. E-ISSN 1520-5215
Grant CEP: GA ČR GAP208/10/2269
Výzkumný záměr: CEZ:AV0Z40320502
Klíčová slova: quantum-chemical calculations * molecular structures * cluster compounds * closo-carboranes * dipole-moments
Kód oboru RIV: CA - Anorganická chemie
Impakt faktor: 2.946, rok: 2011

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.
Trvalý link: http://hdl.handle.net/11104/0006861