In:
The Journal of Chemical Physics, AIP Publishing, Vol. 51, No. 5 ( 1969-09-01), p. 2006-2009
Abstract:
A theoretical account is given for the ESR experiments on the triplet dianions of 1,3,5-triphenylbenzene (Tpb) and triphenylene (Tp). The calculated ZFS parameters of the unperturbed dianions agree nicely with the experimental values obtained in strong solvating solvents, e.g., diglyme. The triplet spectra obtained in less solvating solvents like MTHF are attributed to the dianions perturbed by two counterions (Tpb2−·2Me+ and Tp2−·2Me+). The ZFS parameters and the energy of the lowest triplet and singlet states have been calculated as function of the counterion positions. Comparing the results of our calculations with experiments, we propose that in Tp2−·2Me+ the counterions are above and below the center of the same noncentral ring. In Tpb2−·2Me+, on the other hand, all experimental and theoretical results suggest strongly that the counterions are on the threefold axis of Tpb. In both cases the cation–aromatic plane distance is estimated between 2 and 3 Å.
Type of Medium:
Online Resource
ISSN:
0021-9606
,
1089-7690
Language:
English
Publisher:
AIP Publishing
Publication Date:
1969
detail.hit.zdb_id:
3113-6
detail.hit.zdb_id:
1473050-9
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