DFT Study on Electronic Spectrum Property for B(C2H5)2q and Its Derivatives

Abstract

Abstract: The molecular structures of the ground state and the first singlet excited state for B(C₂H₅)₂q and its derivatives were optimized with the DFT B3LYP method and ab initio "configuration interaction with single excitations" (CIS) method respectively. Time Depended Density Function Theory (TD-DFT) B3LYP was employed to investigate electronic spectrum properties of B(C₂H₅)₂q and its derivatives. It was found that the luminescence originates from the π^*

Key words: B(C₂H₅)2q, 8-Hydroxyquinoline, TD-DFT, Absorption spectrum, Emission spectrum

CLC Number:

O641

TrendMD:

TAN Ke, TENG Yun-Lei, KAN Yu-He, YANG Shuang-Yang. DFT Study on Electronic Spectrum Property for B(C₂H₅)₂q and Its Derivatives[J]. Chem. J. Chinese Universities, 2005, 26(7): 1284.

[1]	CHENG Xiao, K BORA Debajeet, GLANS Per⁃Anders, GUO Jinghua, LUO Yi. An In-depth Theoretical Study of Ligand Field and Charge Transfer Effects on Co²⁺_2pL_2，3-edges X-ray Absorption Spectra [J]. Chem. J. Chinese Universities, 2021, 42(7): 2197.
[2]	MA Zihui, WANG Mengyan, CAO Hongyu, TANG Qian, WANG Lihao, ZHENG Xuefang. Transient Absorption and Decay Kinetic Properties of Photo-excited Metal Coordinated Tetraphenylporphyrin [J]. Chem. J. Chinese Universities, 2021, 42(3): 767.
[3]	CAO Hongyu,MA Zihui,ZHANG Wenqiong,TANG Qian,LI Ruyu,ZHENG Xuefang. Structures and Electronic Absorption Spectra of N/Neo-Confused, Doubly N-Confused and Neo-Confused N-Confused Porphyrin Isomers ^† [J]. Chem. J. Chinese Universities, 2020, 41(2): 341.
[4]	WANG Qian, YANG Zheng, FANG Zheng. Biological Tissue Recognition Based on X-Ray Absorption Spectral Detection^† [J]. Chem. J. Chinese Universities, 2018, 39(7): 1434.
[5]	ZHANG Hanbing, LI Chengren, LI Shufeng, GAO Xinyu, HONG Yuanzhi, LI Zhichao, SUN Jingchang. White Light Emission Performance of Y₂O₃∶Eu³⁺,Dy³⁺ Nanophosphors^† [J]. Chem. J. Chinese Universities, 2018, 39(2): 193.
[6]	WANG Caiping, LI Youfen, ZHANG Yidong. Preparation of Glass Ceramics Containing CaF₂ by One-step Method and Analysis of the Fluorescent Probe of Eu³⁺ Ion^† [J]. Chem. J. Chinese Universities, 2016, 37(4): 607.
[7]	SUN Linlin, ZHANG Ting, YAN Likai, SU Zhongmin. Theoretical Studies on Performance of Transiton Metal-substituted Keggin-type Phosphotungstate Dyes for Dye-sensitized Solar Cells^† [J]. Chem. J. Chinese Universities, 2016, 37(3): 529.
[8]	JIN Junling, DING Xiang, OU Lihui, ZHANG Xiangyang, SHEN Youming, GENG Yun, SU Zhongmin. Density Functional Theory Studies on the Photophysical Properties of N,N-Chelate Boron Complexes^† [J]. Chem. J. Chinese Universities, 2015, 36(5): 962.
[9]	TIAN Tao, LIU Chang, HE Song, ZENG Xianshun. Molecular Full-adder and Full-subtractor Logic Circuit Based on Fluorescein Derivatives^† [J]. Chem. J. Chinese Universities, 2015, 36(2): 260.
[10]	GONG Jian, CAO Hongyu, LI Shenmin, TANG Qian, YANG Yanjie, ZHENG Xuefang. Theoritical Studies on the Structure and Absorption Spectra of Neo-Confused Metal Porphyrin^† [J]. Chem. J. Chinese Universities, 2014, 35(6): 1267.
[11]	MIN Chungang, LENG Yan, YANG Xikun, HUANG Shaojun, REN Aimin. Electronic Structures and Photophysical Properties of Firefly Oxyluciferin and Derivatives^† [J]. Chem. J. Chinese Universities, 2014, 35(3): 564.
[12]	WANG Kai, QI Guangyu, JIANG Zhangmei, LIN Aolei. High Pressure-enhanced Dimeric Aggregation in Methylene Blue Solution^† [J]. Chem. J. Chinese Universities, 2014, 35(11): 2431.
[13]	CHEN Huan, WANG Lili, ZHAN Xuan, HE Shuang, ZHANG Hao, WANG Hui, JI Liangnian, LIU Haiyang. Synthesis and Photoluminescent Property of a Phenyl Bridged Biscorrole Gallium Complex^† [J]. Chem. J. Chinese Universities, 2014, 35(10): 2061.
[14]	TANG Yinmin, HUO Yanping, HU Sheng, ZHANG Kun, ZHAO Fenghua, OUYANG Xinhua. Synthesis and Photoelectricity of Novel Zn Metal Complex Based on 8-Hydroxyquinoline with Thiophene Group^† [J]. Chem. J. Chinese Universities, 2014, 35(1): 48.
[15]	SUN Er-Jun, CHEN Chih-Yuan, LINDSEY Jonathan S.. Synthesis and Characterization of Lipophilic, Near-IR Absorbing Metallobacteriochlorins [J]. Chem. J. Chinese Universities, 2013, 34(4): 776.

DFT Study on Electronic Spectrum Property for B(C₂H₅)₂q and Its Derivatives

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments