MOLECULAR-STRUCTURES OF TETRABORANE(10) DERIVATIVES - AB-INITIO CALCULATIONS FOR H2MB3H8 (M = B, AL, GA OR IN) AND GAS-PHASE ELECTRON-DIFFRACTION STUDY OF H2GAB3H8

Authors
MORRISON CA SMART BA BRAIN PT PULHAM CR RANKIN DWH DOWNS AJ
Citation
Ca. Morrison et al., MOLECULAR-STRUCTURES OF TETRABORANE(10) DERIVATIVES - AB-INITIO CALCULATIONS FOR H2MB3H8 (M = B, AL, GA OR IN) AND GAS-PHASE ELECTRON-DIFFRACTION STUDY OF H2GAB3H8, Journal of the Chemical Society. Dalton transactions, (13), 1998, pp. 2147-2153
Citations number
23
Categorie Soggetti
Chemistry Inorganic & Nuclear
Journal title
Journal of the Chemical Society. Dalton transactions → ACNP
ISSN journal
03009246
Issue
13
Year of publication
1998
Pages
2147 - 2153
Database
ISI
SICI code
0300-9246(1998):13<2147:MOTD-A>2.0.ZU;2-F
Abstract
Structural trends in the family of compounds H2MB3H8 (M = B, Al, Ga or In) have been investigated by ab initio molecular orbital calculation s. In addition, the molecular structure of the arachno borane H2GaB3H8 has been re-determined by gas-phase electron diffraction using the SA RACEN method of structural analysis. Salient structural parameters (r( alpha)(0)) were found to be: r[B(1)... Ga(2)] 231.0(2), r[B(1)-B(3)] 1 77.9(13), r[B(1)-B(4)] 184.0(13), r[B(1)-H(1,2)] 123.0(11), r[Ga(2)-H( 1,2)] 181(4), r[B(I)-H(1,4)] 123.7(11), r[B(4)-H(1,4)] 142.2(18) pm; b utterfly angle 117.1(7)degrees.