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A theoretical study of the hydrogen bonding between the vic-, cis- and trans-C2H2F2 isomers and hydrogen fluoride

✍ Scribed by Victor H. Rusu; João Bosco P. da Silva; Mozart N. Ramos

Book ID
108213023
Publisher
Elsevier Science
Year
2009
Tongue
English
Weight
193 KB
Volume
924-926
Category
Article
ISSN
0022-2860

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Loss of hydrogen fluoride from C2H2F3O+.
Loss of hydrogen fluoride from C2H2F3O+. A theoretical study of a reaction mechanism
✍ Péter Várnai; László Nyulászi; Tamás Veszpreḿi; Károly Vékey 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 581 KB

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 activ