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The electronic structure of cis- and trans-decalin radical cations in halocarbon matrices: an ESR and MNDO study

✍ Scribed by V.I. Melekhov; O.A. Anisimov; L. Sjöqvist; A. Lund

Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
642 KB
Volume
174
Category
Article
ISSN
0009-2614

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✦ Synopsis

The ESR spectra of radical cations of cis-and trans-deealin have been recorded in different halocarbon matrices within the temperature range 4.2 IO 130 K. The ground-state structures of both isomers have been calculated using the UHF/MNDO technique and found to be 'As or ZB, for transdecalin+ and 'Ai or *B, for cis-de&in+, respectively. Cakulated hypertine splittings were found to be in good agreement with experiments. In contrast to cisdecaIin+ where only the 2Ai state was observed in the experiments, the electronic ground state of transdecalin+ has been shown to depend on the matrix and to be either '4 or 'B,. In the pertkoromethylcyclohexane and CF2CICFC12 matrices both these states of transdecalIn+ were observed at 4.2 K. The ESR spectrum of tram-decalin+ observed in these matrices at 77 K corresponds to a rapid exchange between the *4 and 2Bs states.

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