论文部分内容阅读
提高价廉环境友好的Cu(I)配合物磷光材料的发光效率是一个具有挑战性的课题。本文通过DFT 和TD-DFT 方法研究了一系列含bpy、phen、dmp 与POP 混合配体的Cu(Ⅰ)配合物的磷光性质。
理论研究配体修饰对Cu(I)配合物发光效率的影响
【摘 要】
：
提高价廉环境友好的Cu(I)配合物磷光材料的发光效率是一个具有挑战性的课题。本文通过DFT 和TD-DFT 方法研究了一系列含bpy、phen、dmp 与POP 混合配体的Cu(Ⅰ)配合物的
【机 构】
：
吉林大学理论化学研究所,理论化学计算实验室,吉林省长春,130061
【出 处】
：
第十三届全国量子化学会议
【发表日期】
：
2017年期
其他文献
Exploration of electronic structure and absorption spectra of a series of polyoxometalates by TD-DFT
The electronic structure and UV-vis spectra of a series of polyoxometalates(POMs)including Lindqvist [M6O19]2-(n = 4),decatungstste or decamolybdate [M10O32
会议
酞菁及其衍生物由于其广大的 π 共轭体系和独特的光学特性而受到极大的关注[1].2015 年,研究者们合成出与酞菁结构相似的pentabenzotriazasmaragdyrins,推测其将在有机
In this work,classical gas phase Al 4 2-and CAl4 2-aromatic metall ic clusters produced by a laser vaporization source were investigated to explore the cond
会议
It is well known that pristine graphitic carbon nitride(g-C3N4)exhibits low carrier mobility and low visible response,thus hindering its application to some
会议
Recently,the structures and NLO properties of phenalenyl(PLY)and its derivatives are investigated by our group[1-3],in which the introduction of the Li3O an
会议
Usually,the NICS values of 1.0 (A) above the center that serves as the NICS probe to estimate the aromaticity of planar or nearly planar π-conjucted molecu
会议
Combined the Intra-and Inter-molecular Charge Transfer:Larger Second-order NLO Property in Novel Dim
To explore the relat ionship between the intra-and inter-molecular charge transfer and nonlinear opt ical property,two molecules(2 and 22)are designed by bo
会议
Analytic Morse/long-range potential energy surfaces and “adiabatic-hindered-rotor” treatment for a s
Morse/long-range(MLR)potential energy function is a very flexible form which explicitly incorporates the theoretically predicted inverse-power-sum long-rang
会议
近些年,有机半导体材料因为其易加工、造价低、可折叠等特点受到广泛关注。研究表明,在双噻吩蒽(ADT)6,13 位取代三烷基硅乙炔基可以很好的调控分子晶体堆积方式以及提高