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首页> 外文会议>MRS fall meeting >Quantum Chemical Calculations of Reorganization Energy for Self-Exchange Electron and Hole Transfers of Aromatic Diamines as Electron-donor Molecules
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Quantum Chemical Calculations of Reorganization Energy for Self-Exchange Electron and Hole Transfers of Aromatic Diamines as Electron-donor Molecules

机译：作为电子给体的芳香族二胺的自交换电子和空穴转移的重组能的量子化学计算

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Reorganization energy is one of the important factors to decide the rate of electron transfer according to the Marcus theory. Small reorganization energy is highly desirable in design of optoelectronic and electronic devices like as organic light emitting diode. For this reason, reorganization energy of aromatic diamine derivatives, N,N'-diphenyl-N,N'-bis(3-methylphenyl)-(l,l'-biphenyl)-4,4'-diamine (TPD) and 4,4'-diphenyl-N,N,N',N'-tetraphenylbenzidine (DTPB) have been studied theoretically by self-exchange electron transfer theory. By executing the Gaussian 03 calculation we can easily figure out the optimization point which needed for calculation of the inner reorganization energy (λ) of self-exchange electron transfer reaction. Also ionization potential and electron affinities of these molecules can be calculated at the density functional theory level with basis set 6-31G~(**) and 6-31G~* using Gaussian 03 software on the basis of ab initio method. It gives possibility to develop a semi-empirical model for the observed absorption and photoluminescence spectrum.
机译：根据马库斯理论，重组能是决定电子转移速率的重要因素之一。在诸如有机发光二极管之类的光电和电子设备的设计中，非常需要小的重组能量。因此，芳族二胺衍生物，N，N'-二苯基-N，N'-双（3-甲基苯基）-（l，l'-联苯）-4,4'-二胺（TPD）和4的重组能通过自交换电子转移理论对4,4'-二苯基-N，N，N'，N'-四苯基联苯胺（DTPB）进行了理论研究。通过执行高斯03计算，我们可以轻松找出计算自交换电子转移反应的内部重组能（λ）所需的最优化点。这些分子的电离势和电子亲和力也可以使用高斯03软件在从头算的基础上，在密度泛函理论水平上，以6-31G〜（**）和6-31G〜*为基集进行计算。为观察到的吸收和光致发光光谱建立半经验模型提供了可能。

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