Theoretical study on the reaction mechanism of BH2+ and ethylene in gas-phase

Authors
Qu, ZW Zhu, H Li, ZS Zhang, QY
Citation
Zw. Qu et al., Theoretical study on the reaction mechanism of BH2+ and ethylene in gas-phase, CHEM P LETT, 339(1-2), 2001, pp. 140-146
Citations number
13
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
339
Issue
1-2
Year of publication
2001
Pages
140 - 146
Database
ISI
SICI code
0009-2614(20010504)339:1-2<140:TSOTRM>2.0.ZU;2-S
Abstract
The potential energy surface (PES) for the reaction of the borohydride cati on BH2+ and ethylene (C2H4) in the gasphase has been investigated at the B3 LYP/6-311G(d. p) and single-point CCSD(T)/6-311G(2df. p) levels. Based on t he calculated PES. the stabilities of various BC2H6+ isomers are determined and the mechanism of the formation of the association product BC2H6+ and t he dissociation product BC2H4+ + H-2 in this reaction are also discussed. T his study provides the first theoretical results on the reaction mechanism of the electron-deficient borohydride cations with alkenes. (C) 2001 Elsevi er Science B.V. All rights reserved.