Theoretical study on geometrical structure and spectrum of 4-(2-nitrobenzylideneamino) phenyl ethanone Schiff base
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.
Medienart: |
Artikel |
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Erscheinungsjahr: |
2013 |
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Erschienen: |
2013 |
Enthalten in: |
Zur Gesamtaufnahme - volume:33 |
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Enthalten in: |
Guang pu xue yu guang pu fen xi = Guang pu - 33(2013), 2 vom: 24. Feb., Seite 304-7 |
Sprache: |
Chinesisch |
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Beteiligte Personen: |
Liang, Xiao-Rui [VerfasserIn] |
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Themen: |
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Anmerkungen: |
Date Completed 18.06.2014 Date Revised 23.05.2013 published: Print Citation Status PubMed-not-MEDLINE |
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Förderinstitution / Projekttitel: |
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PPN (Katalog-ID): |
NLM227703960 |
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100 | 1 | |a Liang, Xiao-Rui |e verfasserin |4 aut | |
245 | 1 | 0 | |a Theoretical study on geometrical structure and spectrum of 4-(2-nitrobenzylideneamino) phenyl ethanone Schiff base |
264 | 1 | |c 2013 | |
336 | |a Text |b txt |2 rdacontent | ||
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338 | |a Band |b nc |2 rdacarrier | ||
500 | |a Date Completed 18.06.2014 | ||
500 | |a Date Revised 23.05.2013 | ||
500 | |a published: Print | ||
500 | |a Citation Status PubMed-not-MEDLINE | ||
520 | |a 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 | ||
650 | 4 | |a English Abstract | |
650 | 4 | |a Journal Article | |
700 | 1 | |a Jiang, Yan-Lan |e verfasserin |4 aut | |
700 | 1 | |a Zhang, Jing |e verfasserin |4 aut | |
700 | 1 | |a Qu, Cheng-Li |e verfasserin |4 aut | |
700 | 1 | |a Wang, Gang |e verfasserin |4 aut | |
700 | 1 | |a Wang, Xiu-Juan |e verfasserin |4 aut | |
700 | 1 | |a Zhao, Bo |e verfasserin |4 aut | |
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