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The structure and stability of the acetylene dication

✍ Scribed by John A. Pople; Michael J. Frisch; Krishnan Raghavachari; Paul V. R. Schleyer

Publisher
John Wiley and Sons
Year
1982
Tongue
English
Weight
257 KB
Volume
3
Category
Article
ISSN
0192-8651

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✦ Synopsis

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^Οƒ^βˆ’^~g~) ground state. Deprotonation to C~2~H^+^ is exothermic by 9.8 kcal/mol, but this process is hindered by a large barrier of 65 kcal/mol.

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