A study on the mechanism of the reaction F-2+2HCl -> 2HF+Cl-2 using density functional theory

Citation
Zy. Wang et al., A study on the mechanism of the reaction F-2+2HCl -> 2HF+Cl-2 using density functional theory, ACT CHIM S, 58(3), 2000, pp. 267-272
Citations number
13
Language
CHINESE
art.tipo
Article
Categorie Soggetti
Chemistry
Journal title
ACTA CHIMICA SINICA
ISSN journal
0567-7351 → ACNP
Volume
58
Issue
3
Year of publication
2000
Pages
267 - 272
Database
ISI
SICI code
0567-7351(2000)58:3<267:ASOTMO>2.0.ZU;2-#
Abstract
The mechanism of the reaction F-2 + 2HCl-->2HF + Cl-2 has been investigated using density functional theory(DFT) at the B3LYP/6 - 311G** level. The tr ansition states for all the possible reaction paths are obtained and verifi ed by vibrational analyses and IRC calculations. By comparing the calculate d barriers, it is found that the largest barrier for the mechanism of molec ule - molecule interaction is 150.63kJ . mol(-1). The corresponding barrier for the mechanism in which F-2 is cleavaged first before the resulting F a toms react with the other reactants is 154.82kJ. For the reaction F + HCl-- >HF + Cl, two types of transition states are located. One is linear, the an other is triangle and it is more stable. Between two transition states for the reaction HCl+ Cl-->H + Cl-2, the linear one is more stable.