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ESR and theoretical study of tetrathiofulvalene and dibenzotetrathiofulvalene and their radical cations
Author(s) -
Hibbert D. Brynn,
Hamedelniel Abdelrazik E.,
Sutcliffe Leslie H.
Publication year - 1987
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1260250718
Subject(s) - mindo , mndo , chemistry , radical , ionization , spin (aerodynamics) , electron paramagnetic resonance , ionization energy , computational chemistry , spin density , atomic physics , ion , nuclear magnetic resonance , thermodynamics , organic chemistry , molecule , condensed matter physics , physics
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.