Molecular structure determination, Bioactivity score, Spectroscopic and Quantum computational studies on (E)-N'-(4-Chlorobenzylidene)-2-(napthalen-2-yloxy) acetohydrazide
• The optimized geometric parameters are compared with experimental values of the title compound. • Spectroscopic (FT-IR, FT Raman, NMR) results were compared with computed data. • HOMO-LUMO energy gap was observed to be small. • MEP with electron density map were computed and analyzed. • Molecular...
Ausführliche Beschreibung
Gespeichert in:
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Jeelani, A. [verfasserIn] |
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E-Artikel |
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Englisch |
| Erschienen: |
2021 |
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| Übergeordnetes Werk: |
Enthalten in: Artificial neural network modelling of amido black dye sorption on iron composite nano material: Kinetics and thermodynamics studies - Ali, Imran ELSEVIER, 2017, New York, NY [u.a.] |
|---|---|
| Übergeordnetes Werk: |
volume:1241 ; year:2021 ; day:5 ; month:10 ; pages:0 |
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10.1016/j.molstruc.2021.130558 |
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10.1016/j.molstruc.2021.130558 doi /cbs_pica/cbs_olc/import_discovery/elsevier/einzuspielen/GBV00000000001442.pica (DE-627)ELV054429714 (ELSEVIER)S0022-2860(21)00691-8 DE-627 ger DE-627 rakwb eng 540 VZ 35.21 bkl Jeelani, A. verfasserin aut Molecular structure determination, Bioactivity score, Spectroscopic and Quantum computational studies on (E)-N'-(4-Chlorobenzylidene)-2-(napthalen-2-yloxy) acetohydrazide 2021 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier • The optimized geometric parameters are compared with experimental values of the title compound. • Spectroscopic (FT-IR, FT Raman, NMR) results were compared with computed data. • HOMO-LUMO energy gap was observed to be small. • MEP with electron density map were computed and analyzed. • Molecular docking studies also carried out. Muthu, S. oth Narayana, B. oth Enthalten in Elsevier Ali, Imran ELSEVIER Artificial neural network modelling of amido black dye sorption on iron composite nano material: Kinetics and thermodynamics studies 2017 New York, NY [u.a.] (DE-627)ELV005044758 volume:1241 year:2021 day:5 month:10 pages:0 https://doi.org/10.1016/j.molstruc.2021.130558 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA 35.21 Lösungen Flüssigkeiten Physikalische Chemie VZ AR 1241 2021 5 1005 0 |
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10.1016/j.molstruc.2021.130558 doi /cbs_pica/cbs_olc/import_discovery/elsevier/einzuspielen/GBV00000000001442.pica (DE-627)ELV054429714 (ELSEVIER)S0022-2860(21)00691-8 DE-627 ger DE-627 rakwb eng 540 VZ 35.21 bkl Jeelani, A. verfasserin aut Molecular structure determination, Bioactivity score, Spectroscopic and Quantum computational studies on (E)-N'-(4-Chlorobenzylidene)-2-(napthalen-2-yloxy) acetohydrazide 2021 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier • The optimized geometric parameters are compared with experimental values of the title compound. • Spectroscopic (FT-IR, FT Raman, NMR) results were compared with computed data. • HOMO-LUMO energy gap was observed to be small. • MEP with electron density map were computed and analyzed. • Molecular docking studies also carried out. Muthu, S. oth Narayana, B. oth Enthalten in Elsevier Ali, Imran ELSEVIER Artificial neural network modelling of amido black dye sorption on iron composite nano material: Kinetics and thermodynamics studies 2017 New York, NY [u.a.] (DE-627)ELV005044758 volume:1241 year:2021 day:5 month:10 pages:0 https://doi.org/10.1016/j.molstruc.2021.130558 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA 35.21 Lösungen Flüssigkeiten Physikalische Chemie VZ AR 1241 2021 5 1005 0 |
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Molecular structure determination, Bioactivity score, Spectroscopic and Quantum computational studies on (E)-N'-(4-Chlorobenzylidene)-2-(napthalen-2-yloxy) acetohydrazide |
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• The optimized geometric parameters are compared with experimental values of the title compound. • Spectroscopic (FT-IR, FT Raman, NMR) results were compared with computed data. • HOMO-LUMO energy gap was observed to be small. • MEP with electron density map were computed and analyzed. • Molecular docking studies also carried out. |
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• The optimized geometric parameters are compared with experimental values of the title compound. • Spectroscopic (FT-IR, FT Raman, NMR) results were compared with computed data. • HOMO-LUMO energy gap was observed to be small. • MEP with electron density map were computed and analyzed. • Molecular docking studies also carried out. |
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• The optimized geometric parameters are compared with experimental values of the title compound. • Spectroscopic (FT-IR, FT Raman, NMR) results were compared with computed data. • HOMO-LUMO energy gap was observed to be small. • MEP with electron density map were computed and analyzed. • Molecular docking studies also carried out. |
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Molecular structure determination, Bioactivity score, Spectroscopic and Quantum computational studies on (E)-N'-(4-Chlorobenzylidene)-2-(napthalen-2-yloxy) acetohydrazide |
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