A DFT study on dissociation of diborane (B2H6) in dimethyl sulfide media

Citation
Yb. Fan et al., A DFT study on dissociation of diborane (B2H6) in dimethyl sulfide media, CHEM P LETT, 328(1-2), 2000, pp. 39-44
Citations number
16
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
0009-2614 → ACNP
Volume
328
Issue
1-2
Year of publication
2000
Pages
39 - 44
Database
ISI
SICI code
0009-2614(20000922)328:1-2<39:ADSODO>2.0.ZU;2-G
Abstract
The detailed dissociation mechanism of diborane (B2H6) in dimethyl sulfide (Me2S) media has been studied at the levels of B3LYP/6-311G**//B3LYP/6-31G* and B3PW91/6-311G**//B3PW91/6-31G*. All the calculations predict a two-ste p mechanism for the dissociation and only one II-bridge bond is broken in e ach. In comparison with the dissociation of B2H6 in vacuum or in hydrocarbo n media, the participation of Me2S significantly lowers the activation barr iers in the process. The barriers are even more lowered when solvent effect is embraced. (C) 2000 Elsevier Science B.V. Ail rights reserved.