A DFT study of dissociation of diborane (B2H6) in THF

Citation
Yb. Fan et al., A DFT study of dissociation of diborane (B2H6) in THF, ACT CHIM S, 58(11), 2000, pp. 1476-1479
Citations number
11
Language
CHINESE
art.tipo
Article
Categorie Soggetti
Chemistry
Journal title
ACTA CHIMICA SINICA
ISSN journal
0567-7351 → ACNP
Volume
58
Issue
11
Year of publication
2000
Pages
1476 - 1479
Database
ISI
SICI code
0567-7351(2000)58:11<1476:ADSODO>2.0.ZU;2-H
Abstract
The detailed dissociation mechanism of diborane (B2H6) in vacuum or in tetr ahydrofuran (THF) media has been studied at B3LYP/6 - 31G* level with dimet hyl ether to simulate the involved THF. All the calculations indicate a two - step mechanism for the dissociation. Only one H - bridge bond is broken and one B-O bond is formed in the each S(N)2 - like step. Comparing with th e dissociation of B2H6 in vacuum or in hydrocarbon media, participation of Me2O significantly lowers the activation barriers in the process. The barri ers are further lowered when solvent effect is taken into account (28.03 kJ . mol(-1) for the first step and 21.00kJ . mol(-1) for the second one).