Loss of hydrogen fluoride from C2H2F3O+. A theoretical study of a reaction mechanism

✍ Scribed by Péter Várnai; László Nyulászi; Tamás Veszpreḿi; Károly Vékey

• Publisher: Elsevier Science
• Year: 1995
• Tongue: English
• Weight: 581 KB
• Volume: 233
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(94)01481-a

✦ Synopsis

The hydrogen fluoride loss reaction channels from C,H,F,O+ have been studied by ab initio quantum chemical means at the MP2/6-31G * //HF/6-31G * + ZPE level of theory. The composite metastable peak observed in the mass spectrum has been explained by two reaction channels, having nearly equal activation energy barriers, but different product stabilities in accordance with the different kinetic energy release concluded from earlier mass spectrometric studies.

* //HF/6-31G * level, however, TS4 is higher in energy (Table 2). It is therefore likely that TS3 is much later along the reaction coordinate on the MP2/6-31G' potential energy surface. Since the relative energies of the two structures are close to each other, the general conclusions about the energetits of this reaction path are unlikely to change.

* For the nature of the ion/molecule complexes see the review articles of Ref. [ll].