Conformational stability, vibrational assignments of 2,3-dihydroxy benzaldehyde as supported by ab initio, hybrid density functional theory and normal coordinate analysis
► The optimized geometrical parameters of DHB were obtained by HF and B3LYP methods. ► Global minimum energy for eight conformers of DHB have been studied. ► Experimental spectra compared with theoretically simulated spectra of DHB.. ► HOMO and LUMO analysis have been performed. ► Thermodynamic para...
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E-Artikel |
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Englisch |
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2013 |
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| Umfang: |
10 |
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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.] |
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| Übergeordnetes Werk: |
volume:1038 ; year:2013 ; day:24 ; month:04 ; pages:52-61 ; extent:10 |
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10.1016/j.molstruc.2013.01.039 |
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10.1016/j.molstruc.2013.01.039 doi GBVA2013022000005.pica (DE-627)ELV027658155 (ELSEVIER)S0022-2860(13)00063-X DE-627 ger DE-627 rakwb eng 540 540 DE-600 540 VZ 35.21 bkl Conformational stability, vibrational assignments of 2,3-dihydroxy benzaldehyde as supported by ab initio, hybrid density functional theory and normal coordinate analysis 2013 10 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier ► The optimized geometrical parameters of DHB were obtained by HF and B3LYP methods. ► Global minimum energy for eight conformers of DHB have been studied. ► Experimental spectra compared with theoretically simulated spectra of DHB.. ► HOMO and LUMO analysis have been performed. ► Thermodynamic parameter has been performed. 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:1038 year:2013 day:24 month:04 pages:52-61 extent:10 https://doi.org/10.1016/j.molstruc.2013.01.039 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA 35.21 Lösungen Flüssigkeiten Physikalische Chemie VZ AR 1038 2013 24 0424 52-61 10 045F 540 |
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10.1016/j.molstruc.2013.01.039 doi GBVA2013022000005.pica (DE-627)ELV027658155 (ELSEVIER)S0022-2860(13)00063-X DE-627 ger DE-627 rakwb eng 540 540 DE-600 540 VZ 35.21 bkl Conformational stability, vibrational assignments of 2,3-dihydroxy benzaldehyde as supported by ab initio, hybrid density functional theory and normal coordinate analysis 2013 10 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier ► The optimized geometrical parameters of DHB were obtained by HF and B3LYP methods. ► Global minimum energy for eight conformers of DHB have been studied. ► Experimental spectra compared with theoretically simulated spectra of DHB.. ► HOMO and LUMO analysis have been performed. ► Thermodynamic parameter has been performed. 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:1038 year:2013 day:24 month:04 pages:52-61 extent:10 https://doi.org/10.1016/j.molstruc.2013.01.039 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA 35.21 Lösungen Flüssigkeiten Physikalische Chemie VZ AR 1038 2013 24 0424 52-61 10 045F 540 |
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10.1016/j.molstruc.2013.01.039 doi GBVA2013022000005.pica (DE-627)ELV027658155 (ELSEVIER)S0022-2860(13)00063-X DE-627 ger DE-627 rakwb eng 540 540 DE-600 540 VZ 35.21 bkl Conformational stability, vibrational assignments of 2,3-dihydroxy benzaldehyde as supported by ab initio, hybrid density functional theory and normal coordinate analysis 2013 10 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier ► The optimized geometrical parameters of DHB were obtained by HF and B3LYP methods. ► Global minimum energy for eight conformers of DHB have been studied. ► Experimental spectra compared with theoretically simulated spectra of DHB.. ► HOMO and LUMO analysis have been performed. ► Thermodynamic parameter has been performed. 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:1038 year:2013 day:24 month:04 pages:52-61 extent:10 https://doi.org/10.1016/j.molstruc.2013.01.039 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA 35.21 Lösungen Flüssigkeiten Physikalische Chemie VZ AR 1038 2013 24 0424 52-61 10 045F 540 |
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conformational stability, vibrational assignments of 2,3-dihydroxy benzaldehyde as supported by ab initio, hybrid density functional theory and normal coordinate analysis |
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Conformational stability, vibrational assignments of 2,3-dihydroxy benzaldehyde as supported by ab initio, hybrid density functional theory and normal coordinate analysis |
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► The optimized geometrical parameters of DHB were obtained by HF and B3LYP methods. ► Global minimum energy for eight conformers of DHB have been studied. ► Experimental spectra compared with theoretically simulated spectra of DHB.. ► HOMO and LUMO analysis have been performed. ► Thermodynamic parameter has been performed. |
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► The optimized geometrical parameters of DHB were obtained by HF and B3LYP methods. ► Global minimum energy for eight conformers of DHB have been studied. ► Experimental spectra compared with theoretically simulated spectra of DHB.. ► HOMO and LUMO analysis have been performed. ► Thermodynamic parameter has been performed. |
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► The optimized geometrical parameters of DHB were obtained by HF and B3LYP methods. ► Global minimum energy for eight conformers of DHB have been studied. ► Experimental spectra compared with theoretically simulated spectra of DHB.. ► HOMO and LUMO analysis have been performed. ► Thermodynamic parameter has been performed. |
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Conformational stability, vibrational assignments of 2,3-dihydroxy benzaldehyde as supported by ab initio, hybrid density functional theory and normal coordinate analysis |
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