Studies on Radical Cations, III. The Type C Valence‐Isomeric System Quadricyclane Radical Cation/Norbornadiene Radical Cation | Zendy

Haselbach Edwin | Zendy; Bally Thomas | Zendy; Lanyiova Zuzana | Zendy; Baertschi Peter | Zendy

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Studies on Radical Cations, III. The Type C Valence‐Isomeric System Quadricyclane Radical Cation/Norbornadiene Radical Cation

Author(s) -

Haselbach Edwin,

Bally Thomas,

Lanyiova Zuzana,

Baertschi Peter

Publication year - 1979

Publication title -

helvetica chimica acta

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.74

H-Index - 82

eISSN - 1522-2675

pISSN - 0018-019X

DOI - 10.1002/hlca.19790620226

Subject(s) - norbornadiene , quadricyclane , chemistry , mindo , radical ion , valence (chemistry) , ion , computational chemistry , photochemistry , molecule , organic chemistry , catalysis

The previously discussed principles involved in electrocyclic reactions of openshell ions are exemplified for a type C system, the radical cation couple quadricyclane + ( Q + )/norbornadiene + ( NBD + ). Exhaustive calculations (MINDO/3) for the various states of the ions support the general predictions for such types of systems. The barrier of interconversion Q + → NBD + is estimated to be significantly lower than that for the corresponding neutrals. Experimental support to this prediction is obtained by γ‐irradiation of Q or NBD in an electron scavenging matrix. In both cases only NBD + is observed, indicating that Q + is not stable at 77 K. Previous observations and propositions referring to the system Q + / NBD + are discussed in view of the present findings.

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