Theoretical studies on the switching behavior of dithienylethene-containing platinum(II) complexes

被引：2

作者：

Zhang, Lisheng ^{[1
]}

Li, Huifang ^{[1
]}

Liu, Qingyun ^{[3
]}

Ye, Min ^{[1
]}

Zheng, Lvyin ^{[1
]}

Fan, Xiaolin ^{[1
]}

Liang, Wanzhen ^{[2
]}

机构：

[1] Gannan Normal Univ, Key Lab Organopharmaceut Chem, Ganzhou 341000, Peoples R China

[2] Xiamen Univ, State Key Lab Phys Chem Solid Surfaces, Xiamen 361005, Peoples R China

[3] Shandong Univ Sci & Technol, Coll Chem & Environm Engn, Qingdao 266590, Peoples R China

来源：

JOURNAL OF ORGANOMETALLIC CHEMISTRY | 2017年 / 846卷

基金：

中国国家自然科学基金;

关键词：

Platinum complex; DTE; Switching behavior; Electronic and photophysical properties; Theoretical studies; FLUORESCENCE MODULATION PROPERTIES; EFFECTIVE CORE POTENTIALS; HARTREE-FOCK MODEL; PHOTOISOMERIZATION MECHANISM; INTERMOLECULAR INTERACTIONS; MOLECULAR CALCULATIONS; EXCITED-STATE; PHOTOCHROMISM; POLYMETALLAYNES; APPROXIMATION;

D O I：

10.1016/j.jorganchem.2017.06.022

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Stepwise ring closing processes of platinum(II) alkynyl arkynyl bridged DTEs (OO/OC/CC) were studied theoretically with density functional theory method in this work for better understanding the Pt(II) alkynyl coordination effect on the photophysical and photochemical properties of dithienylethene (DTE). It is observed that the absorption spectrum of OO complex is red-shifted compared with that of ring-opened DTE monomer because of the decreased HOMO-LUMO gap energy. The first S-0 -> S-1 absorption of OC is red shifted than that of OO and is blue shifted than that of CC complex because of the increased conjugation of the ring-closed DTE moiety. In addition, potential energy surface (PSE) studies show that the energy barrier for the ring-closing process in the ground state of Pt(II) complex is smaller than that of the isolated DTE monomer and the isomerization process is changed from endothermic to exothermic reaction. Moreover, the energy barrier for the first ring-closing process is a little larger than the second ring-closing process involved in the DTE moieties. More important, similar with that in the DTE monomers, the ring closing processes in the ionic and triplet states of Pt(II) complexes is easier than that in the neutral case. (C) 2017 Elsevier B.V. All rights reserved.

引用

页码：230 / 235

页数：6

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