THERMAL-CONVERSION OF CLOSO-1,2-(SIME3)(2)-1,2-C2B4H4 TO CLOSO-1,6-(SIME3)(2)-1,6-C2B4H4 - STRUCTURE DETERMINATION BY AB-INITIO CALCULATIONS, GAS-PHASE ELECTRON-DIFFRACTION, AND LOW-TEMPERATURE X-RAY-DIFFRACTION

Authors
MAGUIRE JA LU KJ THOMAS CJ GRAY TG WANG Y EINTRACHT JF HOSMANE NS BINDER H WANITSCHEK M BORRMANN H SIMON A OBERHAMMER H
Citation
Ja. Maguire et al., THERMAL-CONVERSION OF CLOSO-1,2-(SIME3)(2)-1,2-C2B4H4 TO CLOSO-1,6-(SIME3)(2)-1,6-C2B4H4 - STRUCTURE DETERMINATION BY AB-INITIO CALCULATIONS, GAS-PHASE ELECTRON-DIFFRACTION, AND LOW-TEMPERATURE X-RAY-DIFFRACTION, Chemistry, 3(7), 1997, pp. 1059-1063
Citations number
28
Categorie Soggetti
Chemistry
Journal title
Chemistry → ACNP
ISSN journal
09476539
Volume
3
Issue
7
Year of publication
1997
Pages
1059 - 1063
Database
ISI
SICI code
0947-6539(1997)3:7<1059:TOCTC>2.0.ZU;2-I
Abstract
closo-1,2-(SiMe3)(2)-1,2-C2B4H4 undergoes thermal conversion to 1,6-(S iMe3)(2)-1,6-C2B4H4. The reaction pathway was monitored by B-11 NMR sp ectroscopy. The structures of the 1,2- and 1,6-isomers were optimized at the HF/6-31 G ab initio level. Gas-phase electron diffraction stud ies for both isomers are reported, as well as low-temperature X-ray cr ystal structure determinations. Comparison of calculated structural da ta with the data obtained experimentally shows good agreement between theory and experiment.