Theoretical Study on Geometrical Structure and Spectrum of 4-(2-Nitrobenzylideneamino) Phenyl Ethanone Schiff Base

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	Theoretical Study on Geometrical Structure and Spectrum of 4-(2-Nitrobenzylideneamino) Phenyl Ethanone Schiff Base
	Liang Xiao-rui 1; Jiang Yan-lan 1; Zhang Jing 3; Qu Cheng-li 2; Wang Gang2 ; Wang Xiu-juan2 ; Zhao Bo 4
刊名	SPECTROSCOPY AND SPECTRAL ANALYSIS
	2013-02-01
卷号	33 期号:2 页码:304-307
关键词	4-(2-nitrobenzylideneamino)Phenyl Ethanone Schiff Base Dft Absorption Spectra Emission Spectra
ISSN号	1000-0593
通讯作者	Wang, G (reprint author), Chinese Acad Sci, Yantai Inst Coastal Zone Res, Key Lab Coastal Zone Environm Proc, Yantai 264003, Peoples R China. xiaoruiliang12@yahoo.com.cn ; gwang@yic.ac.cn
产权排序	[Liang Xiao-rui; Jiang Yan-lan] Naval Aeronaut & Astronaut Univ, Dept Basic Sci, Yantai 264001, Peoples R China; [Qu Cheng-li; Wang Gang; Wang Xiu-juan] Chinese Acad Sci, Yantai Inst Coastal Zone Res, Key Lab Coastal Zone Environm Proc, Yantai 264003, Peoples R China; [Zhang Jing] Laishan Forestry Bur, Yantai 264000, Peoples R China; [Zhao Bo] Nanjing Normal Univ, Sch Chem & Environm Sci, Nanjing 210097, Jiangsu, Peoples R China
文献子类	Article
英文摘要	The UV absorption spectra, fluorescence emission spectra and fluorescence quantum yield of the title Schiff base were studied by experiment. The results showed that this compound displayed superior fluorescence properties. Geometrical optimization of the title compound was carried out by employing density functional theory (DFT) method at the B3LYP/6-311G(d) level. The calculation results indicated that the title compound has comparatively stronger aromaticity and larger conjugate system. For the optimal configuration, there is no imaginary frequency after vibrational analysis, which indicates that the structure is stable. Based on the optimized structure for the ground state time-dependent density functional theory (TD-DFT) calculations were carried out at the B3LYP/6-311G level to predict the absorption spectra. The single-excitation configuration interaction (CIS) method was used to optimize the structure of the first excited state, and then TD-DFT calculations were carried out to predict the emission spectra. The results indicated that the wavelengths of the absorption and emission spectra are consistent with the experimental data.; The UV absorption spectra, fluorescence emission spectra and fluorescence quantum yield of the title Schiff base were studied by experiment. The results showed that this compound displayed superior fluorescence properties. Geometrical optimization of the title compound was carried out by employing density functional theory (DFT) method at the B3LYP/6-311G(d) level. The calculation results indicated that the title compound has comparatively stronger aromaticity and larger conjugate system. For the optimal configuration, there is no imaginary frequency after vibrational analysis, which indicates that the structure is stable. Based on the optimized structure for the ground state time-dependent density functional theory (TD-DFT) calculations were carried out at the B3LYP/6-311G level to predict the absorption spectra. The single-excitation configuration interaction (CIS) method was used to optimize the structure of the first excited state, and then TD-DFT calculations were carried out to predict the emission spectra. The results indicated that the wavelengths of the absorption and emission spectra are consistent with the experimental data.
学科主题	Spectroscopy
URL标识	查看原文
WOS关键词	DFT
WOS研究方向	Spectroscopy
语种	英语
WOS记录号	WOS:000314675100005
公开日期	2013-08-14
内容类型	期刊论文
源URL	[http://ir.yic.ac.cn/handle/133337/6467]
专题	烟台海岸带研究所_海岸带生物学与生物资源利用所重点实验室烟台海岸带研究所_支撑部门
作者单位	1.Naval Aeronaut & Astronaut Univ, Dept Basic Sci, Yantai 264001, Peoples R China 2.Chinese Acad Sci, Yantai Inst Coastal Zone Res, Key Lab Coastal Zone Environm Proc, Yantai 264003, Peoples R China 3.Laishan Forestry Bur, Yantai 264000, Peoples R China 4.Nanjing Normal Univ, Sch Chem & Environm Sci, Nanjing 210097, Jiangsu, Peoples R China
推荐引用方式 GB/T 7714	Liang Xiao-rui,Jiang Yan-lan,Zhang Jing,et al. Theoretical Study on Geometrical Structure and Spectrum of 4-(2-Nitrobenzylideneamino) Phenyl Ethanone Schiff Base[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS,2013,33(2):304-307.
APA	Liang Xiao-rui.,Jiang Yan-lan.,Zhang Jing.,Qu Cheng-li.,Wang Gang.,...&Zhao Bo.(2013).Theoretical Study on Geometrical Structure and Spectrum of 4-(2-Nitrobenzylideneamino) Phenyl Ethanone Schiff Base.SPECTROSCOPY AND SPECTRAL ANALYSIS,33(2),304-307.
MLA	Liang Xiao-rui,et al."Theoretical Study on Geometrical Structure and Spectrum of 4-(2-Nitrobenzylideneamino) Phenyl Ethanone Schiff Base".SPECTROSCOPY AND SPECTRAL ANALYSIS 33.2(2013):304-307.