Joint Experimental and Theoretical Characterization of the Electronic Structure of 4,4'-Bis(N-m-tolyl-N-phenylamino)biphenyl (TPD) and Substituted Derivatives

J.Cornil; N.E.Gruhn; D.A.dos Santos; M.Malagoli; P.A.Lee; S.Barlow; S.Thayumanavan; S.R.Marder; N.R.Armstrong; J.L.Bredas

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Joint Experimental and Theoretical Characterization of the Electronic Structure of 4,4'-Bis(N-m-tolyl-N-phenylamino)biphenyl (TPD) and Substituted Derivatives

机译：4,4'-双（N-间甲苯基-N-苯基氨基）联苯（TPD）和取代衍生物的电子结构的联合实验和理论表征

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We investigate by means of gas-phase ultraviolet photoelectron spectroscopy complemented by quantum-chemical calculations how the frontier levels of the 4,4'-bis(N-m-7tolyl-N-phenylamino)biphenyl (TPD) molecule are affected upon substitution of the terminal aryl rings with methoxy groups of fluorine atoms. These results provide strategies to modulate energy barriers at metal/organic or organic/orgaic interfaces involving TPD and its derivatives; it is shown that the change in the energy of the HOMO level of TPD upon derivatization is strongy affected by inductive effects taking place in the #sigma# skeleton.

机译：我们通过气相紫外光电子能谱研究，辅以量子化学计算，对4,4'-双（Nm-7tolyl-N-苯基氨基）联苯（TPD）分子的前沿水平在末端取代时的影响如何具有氟原子的甲氧基的芳基环。这些结果为调节涉及TPD及其衍生物的金属/有机或有机/有机界面的能垒提供了策略。结果表明，衍生化后TPD的HOMO能级的能量变化受到＃sigma＃骨架中发生的感应效应的强烈影响。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2001年第21期|共6页
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J.Cornil; N.E.Gruhn; D.A.dos Santos; M.Malagoli; P.A.Lee; S.Barlow; S.Thayumanavan; S.R.Marder; N.R.Armstrong; J.L.Bredas;
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中图分类物理化学（理论化学）、化学物理学;
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1. Joint Experimental and Theoretical Characterization of the Electronic Structure of 4,4'-Bis(N-m-tolyl-N-phenylamino)biphenyl (TPD) and Substituted Derivatives [J] . J.Cornil, N.E.Gruhn, D.A.dos Santos, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2001,第21期

机译：4,4'-双（N-间甲苯基-N-苯基氨基）联苯（TPD）和取代衍生物的电子结构的联合实验和理论表征
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4. Hole Mobility in Substituted N,N'-bis-(m-tolyl)-N,N'-diphenyl-1,1'-biphenyl- 4,4'-diamine (TPD) Derivatives Doped into Poly(styrene) [C] . Max Bishop, Jose-Luis Maldonado, Canek Fuentes-Hernandez, ISamp;T's NIP18: International Conference on Digital Printing Technologies, Sep 29-Oct 4, 2002, San Diego, California . 2002

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机译：形成热，密度和相对灵敏度的理论预测，和/或合成高能量密集材料（HEDms）的合成方法：3,5-二硝基-1,3,5-恶二唑烷，双相邻RDX，Bis - 相邻的HmX，4,4'，6,6'-四硝基-1,1'-双（N-氧化物）-5,5'，6,6'-4H，4'H-5,5'-双咪唑恶二唑和CL-20的开笼衍生物。

Joint Experimental and Theoretical Characterization of the Electronic Structure of 4,4'-Bis(N-m-tolyl-N-phenylamino)biphenyl (TPD) and Substituted Derivatives

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