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The structure and stability of the acetylene dication
Author(s) -
Pople John A.,
Frisch Michael J.,
Raghavachari Krishnan,
Schleyer Paul V. R.
Publication year - 1982
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540030403
Subject(s) - dication , deprotonation , acetylene , chemistry , ab initio , computational chemistry , ground state , exothermic reaction , ab initio quantum chemistry methods , molecular orbital , crystallography , molecule , ion , atomic physics , physics , organic chemistry
The dication C 2 H 2 2+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 barrier of 65 kcal/mol.