Tachikawa, Hiroto published the artcileStructures and electronic states of trimer radical cations of coronene: DFT-ESR simulation study, Related Products of catalysis-chemistry, the publication is Physical Chemistry Chemical Physics (2022), 24(17), 10318-10324, database is CAplus and MEDLINE.
Coronene (C24H12), a charge transfer complex with low-cost and high-performance energy storage, has recently attracted attention as a model mol. of graphene nano-flakes (GNFs). The stacking structures of the trimer radical cation correlate strongly with the conduction states of the GNFs. In the present paper, the structures and electronic states of the monomer, dimer and trimer radical cations of coronene were investigated by means of d. functional theory calculations In particular, the proton hyperfine coupling constants of these species were determined The radical cation of coronene+ (monomer) showed two structures corresponding to the 2Au and 2B3u states due to the Jahn-Teller effect. The 2Au state was more stable than the 2B3u state, although the energy difference between the two states was only 0.03 kcal mol-1. The dimer and trimer radical cations took stacking structures distorted from a full overlap structure. The intermol. distances of the mol. planes were 3.602 ? (dimer) and 3.564 and 3.600 ? (trimer). The binding energies of the dimer and trimer were calculated to be 8.7 and 13.3 kcal mol-1, resp. The spin d. was equivalently distributed on both coronene planes in the dimer cation. In contrast, the central plane in the trimer cation had a larger spin d., ¦Ñ = 0.72, than the upper and lower planes, both with ¦Ñ = 0.14. The proton hyperfine coupling constants calculated from these structures and the electronic states of the monomer, dimer, and trimer radical cations of coronene were in excellent agreement with previous ESR spectra of coronene radical cations. The structures and electronic states of (coronene)n+ (n = 1-3) were discussed on the basis of the theor. results.
Physical Chemistry Chemical Physics published new progress about 191-07-1. 191-07-1 belongs to catalysis-chemistry, auxiliary class Electronic Materials, name is Coronene, and the molecular formula is C26H41N5O7S, Related Products of catalysis-chemistry.
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