title: Theoretical investigation on remote-control photocycloreversion of dithienylethene driven by azobenzene chromophores.
abstract: When adding two azobenzene chromophores on a dithienylethene molecule, the irradiation at 450 nm can effectively arouse the cycloreversion reaction of the ring-closed dithienylethene. We investigated the frontier molecular orbitals and absorption properties of such series of molecules and inferred the mechanism of the ring-opening reaction. The 450 nm light sensed by the side azobenzene groups can excite the whole molecule to a high excited state, and through electronic transition and energy transfer the active electron may centre on the dithienylethene ring part, then the ring-opening happens. While for the ring-open form, the energy of the 450 nm light is not high enough to promote the electron to the exact molecular orbital occupying the central dithienylethene ring, so it cannot cause the ring-closing reaction.
authors.affiliation: State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People's Republic of China.
authors.forename: Li
authors.initials: L
authors.lastname: Li
authors.affiliation: State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People's Republic of China. Electronic address: baifq@jlu.edu.cn.
authors.forename: Fu-Quan
authors.initials: FQ
authors.lastname: Bai
authors.affiliation: State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People's Republic of China. Electronic address: zhanghx@mail.jlu.edu.cn.
authors.forename: Hong-Xing
authors.initials: HX
authors.lastname: Zhang
mesh_terms: D001391:Azo Compounds / Q000737:chemistry*; D005456:Fluorescent Dyes / Q000737:chemistry*; D008956:Models, Chemical
chemical_list: D001391:Azo Compounds; D005456:Fluorescent Dyes; C009850:azobenzene
keywords: Absorption spectra; Azobenzene; Dithienylethene; Photocycloreversion; Remote-control; TD-DFT