Étude de la structure électronique du benzothiazole et de ses homologues azoté, oxygéné et sélénié par spectroscopie photoélectronique (HeI, HeII)

Collision-Energy-Resolved Penning Ionization Electron Spectroscopy of Thiazole and Benzothiazole: Study of Ionic States and Anisotropic Interactions between a Metastable He*(23S) Atom and Hetero Cyclic Compounds

“…In the case of benzothiazole, the ionizations from 29a′ (n N , band 3) and 4a′′ (π 3 , band 4) orbitals were observed as well separate bands to each other. Although the Koopmans' theorem gives inversed IP order for the 29a′ (n N ) (12.003 eV) and the 4a′′ (π 3 ) (11.476 eV) orbitals, the present OVGF calculations resulted in consistent assignments with previous studies 5,7,8 and with the results of CEDPICS in this study. The CEDPICS for the ionization from the n N orbital showed much larger negative slope (m ) -0.52) than that for the ionization from the π 3 orbital (m ) -0.37).…”

“…To understand physical, chemical, and biological properties of heterocycles with a microscopic level, electronic structures and molecular orbital energies as well as how they interact with other species must be elucidated. Electronic structures of thiazole and benzothiazole were extensively studied by using ultraviolet photoelectron spectroscopy. − However, inconsistent assignments of ionic states were found partly because the assignments were made by the assumption based on the band shape or by the limited level of calculations in previous studies. − …”

“…Electronic structures of thiazole and benzothiazole were extensively studied by using ultraviolet photoelectron spectroscopy. [2][3][4][5][6][7][8] However, inconsistent assignments of ionic states were found partly because the assignments were made by the assumption based on the band shape or by the limited level of calculations in previous studies. [2][3][4][5][6][7][8] Although localized interaction around a specific atom or functional group with other molecules plays an important role in connection with biological properties, anisotropic nature of intermolecular interactions is in general difficult to be investigated by experiments.…”

“…[2][3][4][5][6][7][8] However, inconsistent assignments of ionic states were found partly because the assignments were made by the assumption based on the band shape or by the limited level of calculations in previous studies. [2][3][4][5][6][7][8] Although localized interaction around a specific atom or functional group with other molecules plays an important role in connection with biological properties, anisotropic nature of intermolecular interactions is in general difficult to be investigated by experiments. In particular, in thiazole and benzothiazole, the directions of attractive sites on the N and S atoms are expected to be different from each other.…”