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The structure and stability of dications derived from methane

✍ Scribed by John A. Pople; Bruce Tidor; Paul von Ragué Schleyer

Publisher
Elsevier Science
Year
1982
Tongue
English
Weight
331 KB
Volume
88
Category
Article
ISSN
0009-2614

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✦ Synopsis

At Ihe MP4/6-31 lC**//6-31C* thcoretlul level. CH:' and CH:'hsve relallvely large brrners towards proton IOU. despite the high evofhermicity of these reactions. In contrast, this activation bnrner for C#'IS very small and CH'*only has a purely repulswe polentlal carve. CH? prefers a square planar (Deb) tetrncoordmate geomelry.

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✍ John A. Pople; Michael J. Frisch; Krishnan Raghavachari; Paul V. R. Schleyer 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 257 KB

## Abstract The dication C~2~H has been investigated by __ab initio__ molecular orbital theory. It is found to have a linear (__D__~∞__h__~), structure with a triplet (^3^σ^−^~__g__~) ground state. Deprotonation to C~2~H^+^ is exothermic by 9.8 kcal/mol, but this process is hindered by a large barr