title: Theoretical study on the photophysical and photochemical properties of elsinochrome A.
abstract: Elsinochrome A (EA) is one of the important perylenequinonoid photosensitizers (PQPs); however, its photophysical and photochemical properties were given less attention in comparsion with other PQPs. In view of the successful use of quantum chemical methods, especially time-dependent density functional theory (TD-DFT), in investigating the photo-physicochemical characters of various photosensitizers, we attempt to explore the photophysical and photosensitive properties of EA by theoretical methods. Firstly, the absorption spectra and lowest-lying T(1) excitation energy of EA were estimated by TD-DFT calculations. Then, the photosensitizing mechanisms of EA were explored. It was found that EA can photo-generate (1)O(2) through energy transfer in both benzene and DMSO. However, EA gives birth to O(2)(.-) only in DMSO, and it is E(A)(.-) generated from autoionization reactions that is responsible for the O(2)(.-)-generation, which gains some deeper insights into the photosensitive behaviors of EA.
authors.affiliation: Shandong Provincial Research Center for Bioinformatic Engineering and Technique, Center for Advanced Study, Shandong University of Technology, Zibo 255049, P. R. China. shen@sdut.edu.cn
authors.forename: Liang
authors.initials: L
authors.lastname: Shen
mesh_terms: D003198:Computer Simulation; D008027:Light; D008954:Models, Biological; D015394:Molecular Structure; D010569:Perylene / Q000031:analogs & derivatives* / Q000737:chemistry / Q000528:radiation effects; D010777:Photochemistry; D017319:Photosensitizing Agents / Q000737:chemistry; D011809:Quinones / Q000737:chemistry* / Q000528:radiation effects
chemical_list: D017319:Photosensitizing Agents; D011809:Quinones; C062775:elsinochrome A; D010569:Perylene