title: Exploring Second-Order Nonlinear Optical Properties and Switching Ability of a Series of Dithienylethene-Containing, Cyclometalated Platinum Complexes: A Theoretical Investigation.
abstract: The second-order nonlinear optical (NLO) properties of a series of dithienylethene- (DTE-) containing Pt(II) complexes have been investigated by density functional theory calculations. The first hyperpolarizabilities β of studied systems can be greatly enhanced by simple ligand substitutions. Because of the nature of DTE units, the β values also can be varied by the use of lights in the studied systems. The highest β difference between photoisomers can over 1000 × 10(-30) esu, with the contrast around five times. Thus, the studied systems can act as effective photoswitchable second-order NLO materials. The time-dependent density functional theory calculations revealed that the charge transfer patterns of studied systems have special characters compared to other reported DTE-containing NLO switched chromogens, the DTE units mainly act as electron-donors in studied systems, and the variation of β can be viewed as alternation of donor abilities of DTE units; thus, our work also proposed a new mechanism for designing photoswitched NLO multifunctional materials.
authors.affiliation: †Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, People's Republic of China.|‡College of Mechanical and Electrical Engineering, Fujian Agriculture and Forest University, Fuzhou, Fujian 350002, People's Republic of China.
authors.forename: Jian
authors.initials: J
authors.lastname: Lin
authors.affiliation: †Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, People's Republic of China.
authors.forename: Rongjian
authors.initials: R
authors.lastname: Sa
authors.affiliation: ‡College of Mechanical and Electrical Engineering, Fujian Agriculture and Forest University, Fuzhou, Fujian 350002, People's Republic of China.
authors.forename: Mingxing
authors.initials: M
authors.lastname: Zhang
authors.affiliation: †Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, People's Republic of China.
authors.forename: Kechen
authors.initials: K
authors.lastname: Wu