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ESR and theoretical study of tetrathiofulvalene and dibenzotetrathiofulvalene and their radical cations

✍ Scribed by D. Brynn Hibbert; Abdelrazik E. Hamedelniel; Leslie H. Sutcliffe

Publisher
John Wiley and Sons
Year
1987
Tongue
English
Weight
407 KB
Volume
25
Category
Article
ISSN
0749-1581

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✦ Synopsis

The three semi-empirical methods MNDO, AM1 and MIND0/3 have been used to determine geometries, ionization potentials and spin densities of tetrathiofulvalene, dibenzotetrathiofulvalene and their radical cations. ESR measurements of the cation radicals both in solution and the solid states provided experimental spin densities. A comparison is made between calculated and experimental data; it appears that MIND013 is superior for the calculation of spin densities.

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