Theoretical investigation of electron transport properties for firefly keto-form oxyluciferin derivatives

被引：0

作者：

机构：

[1] Research Center for Analysis and Measurement, Kunming University of Science and Technology, Kunming , 650093, Yunnan

[2] Faculty of Chemical Engineering, Kunming University of Science and Technology, Kunming , 650093, Yunnan

[3] State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, 130023, Jilin

来源：

Min, Chungang | 1600年 / Chinese Optical Society卷 / 34期

关键词：

Density functional theory; Emission spectrum; Firefly keto-form oxyluciferin; Hole and electron transport; Reorganization energies; Spectroscopy;

D O I：

10.3788/AOS201434.1230002

中图分类号：

学科分类号：

摘要：

The density functional theory (DFT) with the MPW3PBE functionality is used to optimize the firefly keto-form oxyluciferin with the substitution of methyl, methoxy, cyano, fluoride, amino and nitro groups. Based on the optimized molecular structures, the ionization potentials (IP), electron affinities (EA), hole extraction potentials (HEP), electron extraction potentials (EEP), as well as the hole and electron reorganization energy (λ) are calculated to investigate the hole and electron transport properties. The electronic absorption spectra, the lowest excited singlet state S1 and the fluorescence spectra of firefly keto-form oxyluciferin derivatives are calculated by the time dependent density functional theory (TDDFT) MPW3PBE/6-31+G(d) method. The results show that KNH2 can be used as hole-transport materials, KNO2, KCN, KF, KOCH3, KNH2 and KCH3 can be used as electron transport materials. ©, 2014, Chinese Optical Society. All right reserved.

引用

页数：7

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