Tsuji, Toshiyuki published the artcileTheoretical study on the excited states of heteroarene chromophores: Comparison of calculated and experimental values, HPLC of Formula: 874-36-2, the publication is Chemical Physics Letters (2009), 473(1-3), 196-200, database is CAplus.
We compare the absorption/emission energies of three heteroaromatic chromophores, indoles, benzofurazans and coumarins, both exptl. and theor. First we used TDDFT and SAC-CI methods to calculate S0 → S1 vertical excitation energies corresponding to the absorptions. The excitation energies obtained by the SAC-CI method were superior to those obtained by the TDDFT method, as well as being consistent with those exptl. obtained. We thus applied the SAC-CI method to estimate the emission energies of these chromophores on the basis of the CIS- or TDDFT-optimized excited-state structures. We found a good and consistent agreement of the CIS-structure-based values with the exptl. values, whereas the TDDFT-structure based values showed less good agreement.
Chemical Physics Letters published new progress about 874-36-2. 874-36-2 belongs to isoxazole, auxiliary class Other Aromatic Heterocyclic,Amine, name is Benzo[c][1,2,5]oxadiazol-5-amine, and the molecular formula is C17H14F3N3O2S, HPLC of Formula: 874-36-2.
Referemce:
https://en.wikipedia.org/wiki/Isoxazole,
Isoxazole | C3H3NO – PubChem