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Theoretical investigation of the electrophilic attack. IX. Ab initio study of the C2H4 · HF molecular complex

✍ Scribed by Volkmann, D. ;Z̈rawski, B. ;Heidrich, D.

Publisher
John Wiley and Sons
Year
1982
Tongue
English
Weight
302 KB
Volume
22
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

Several configurations of the C~2~H~4~ · HF molecular complex were studied using the 4–31__G__ basis set. The most stable configuration was found to be the π hydrogen bonded complex. For this structure the interaction energy was computed employing a double‐zeta basis plus polarization functions. The changes in electronic properties of the components C~2~H~4~ and HF due to complex formation were discussed.

📜 SIMILAR VOLUMES

An ab initio molecular orbital study of
An ab initio molecular orbital study of the SN2 reaction of H− with HF
✍ Paul Baybutt 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 326 KB

Ab ioitio SCF MO ulculahons have been performed,for the reactants, products and reaction complex in the title rewtion. The infiuence of diffke and polarization basis functions in determining the presence of a reaction barrier was investigated. No barrier to the fonvard or reverse reactions was found