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Free radical probes of organic conductor constituents: electronic structures and hyperfine properties
Author(s) -
Macrae R. M.
Publication year - 2000
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 - 10.1002/1097-458x(200006)38:13<::aid-mrc696>3.0.co;2-t
Subject(s) - tetrathiafulvalene , chemistry , tetracyanoquinodimethane , hyperfine structure , adduct , molecule , radical ion , conductor , density functional theory , crystallography , computational chemistry , organic chemistry , atomic physics , ion , physics , geometry , mathematics
Density functional theory calculations were carried out on the structures, energetics and hyperfine properties of radical Mu adducts to the molecules tetrathiafulvalene (TTF), bis(ethylenedithio)tetrathiafulvalene (BEDT‐TTF or ET) and tetracyanoquinodimethane (TCNQ). In TTF and ET molecular rearrangements may be involved in the formation of some of the species observed in µSR experiments. For TCNQ, a theoretical case is given for a radical formation mechanism with an anionic intermediate, although some apparent inconsistencies with experiment remain. Copyright © 2000 John Wiley & Sons, Ltd.