Structure and spectral studies of the BEDO-TTF radical cation salt with isocyanuric acid anion

TD-DFT investigation of the electronic spectra of (DOEO)4HgBr4· TCE salt

“…The most intensive electronic excitations for such system are observed at 6309 cm À1 (f ¼ 0.0723) and 12,974 cm À1 (f ¼ 0.1459), which is in good agreement with the positions of bands A and B, respectively; this means that these bands may be due to intermolecular charge transfer within the dimer unit. A similar interpretation for band B at about 12,000 cm À1 for the BO salts was also proposed by Horiuchi et al [29] and Barszcz et al [30]. The second, very intensive transition of DOEO þ observed at 25,069 cm À1 (f ¼ 0.2335) may be related to the C band.…”

ESR study of conductors made up of entirely organic materials: radical cation salts of tetrathiafulvalene derivatives with the monoanion of isocyanuric acid

“…1, а, b) alternate with the nonconducting anionic layers of polymeric chains of iso cyanuric acid (C 3 H 2 N 3 O 3 ) -. 7, 8 The structures of salts 1 and 2 contain shortened contacts between the donor mol ecules in both the stacks and layer, indicating the two dimensional character of electronic interactions. The structure of salt 3 is formed by particular homogeneous stacks of the radical cations DB TTF arranged along the long axis of the crystal and separated by chains of the strongly disordered anions (Fig.…”

“…The unit cell pa rameters and crystal structures of the considered compounds were determined by the X ray diffraction method. 7,8, 10 The ESR spectra of single crystals of salts 1-3 were record ed on a RADIOPAN SE/X 2547 radio spectrometer with a mag netic modulation frequency of 100 kHz and a klystron power of 100 mW. The instrument is equipped with a RADIOPAN tem perature attachment consisting of TC 660 and RR 211 measur ing and controlling devices, which make it possible to measure spectra in the temperature range 130-300 K. The ESR spectra of the crystals were not saturated with an increase in the micro wave power, which is characteristic of conducting compounds, and the measurements were carried out at a microwave frequen cy of 10 mW.…”

“…Such a modification imparts new physical properties to the salts. We have recently synthesized the radical cation salts based on the tetrathi afulvalene derivatives: [bis(ethylenedithio)tetrathia]fulv alene (BEDT TTF), 5-7 [bis(ethylenedioxo)tetrathia] fulvalene (BEDO TTF), 8 and (dibenzotetrathia)fulvalene (DB TTF) 9, 10 with the organic monoanion of cyanuric acid (1,3,5 triazacyclohexane 2,4,6 trione, C 3 …”

BEDT-TTF-based radical cation salt with the cyanurate anion: synthesis, structure, conductivity, and polarized reflection spectra

“…5, 6 We were the first to use monosubstituted salts of cyanuric acid for the synthesis of radical cation salts with organic anions. 7,8 Cyanuric acid is characterized by the keto enol tau tomerism; in the crystalline state, the free acid exists in the ketone form as isocyanuric acid. 9…”