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Please use this identifier to cite or link to this item: http://hdl.handle.net/123456789/11454

Title: ESR and theoretical study of tetrathiofulvalene and dibenzotetrathiofulvalene and their radical cations
Authors: HibbertD. B., .
Hamedelniel, A. E
Sutcliffe, L. H
Keywords: Tetrathiofulvalene;
Radical cations
ESR; calculation of spin densities
Issue Date: 1989
Publisher: Magnetic Resonance in Chemistry
Abstract: The three semi-empirical methods MNDO, AM1 and MINDO/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 MINDO/3 is superior for the calculation of spin densities
URI: http://hdl.handle.net/123456789/11454
Appears in Collections:College of Teaching

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