| Theoretical Study on Geometrical Structure and Spectrum of 4-(2-Nitrobenzylideneamino) Phenyl Ethanone Schiff Base; Theoretical Study on Geometrical Structure and Spectrum of 4-(2-Nitrobenzylideneamino) Phenyl Ethanone Schiff Base | |
Liang Xiao-rui1; Jiang Yan-lan1; Zhang Jing3; Qu Cheng-li2; Wang Gang2 ; Wang Xiu-juan2; Zhao Bo4
| |
| 发表期刊 | SPECTROSCOPY AND SPECTRAL ANALYSIS
 ; SPECTROSCOPY AND SPECTRAL ANALYSIS
|
| ISSN | 1000-0593 ; 1000-0593 |
| 2013-02-01 ; 2013-02-01 | |
| 卷号 | 33期号:2页码:304-307 |
| 关键词 | 4-(2-nitrobenzylideneamino)Phenyl Ethanone 4-(2-nitrobenzylideneamino)Phenyl Ethanone Schiff Base Schiff Base Dft Dft Absorption Spectra Absorption Spectra Emission Spectra Emission Spectra |
| 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; [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 |
| 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 ; 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 ; gwang@yic.ac.cn |
| 作者部门 | 海岸带生物学与生物资源利用所重点实验室 ; 海岸带生物学与生物资源利用所重点实验室 |
| 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.; 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. |
| 文章类型 | Article ; Article |
| 收录类别 | SCI ; SCI |
| 语种 | 英语 ; 英语 |
| 关键词[WOS] | DFT ; DFT |
| 研究领域[WOS] | Spectroscopy ; Spectroscopy |
| WOS记录号 | WOS:000314675100005 ; WOS:000314675100005 |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://ir.yic.ac.cn/handle/133337/6466 |
| 专题 | 海岸带生物学与生物资源利用重点实验室_海岸带生物学与生物资源保护实验室 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, Theoretical Study on Geometrical Structure and Spectrum of 4-(2-Nitrobenzylideneamino) Phenyl Ethanone Schiff Base[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, SPECTROSCOPY AND SPECTRAL ANALYSIS,2013, 2013,33, 33(2):304-307, 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. |
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