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| Format: | Artículo científico |
| Language: | en |
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Universidad Mayor de San Andrés
2019
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| Online Access: | https://www.redalyc.org/articulo.oa?id=426360706001 https://www.redalyc.org/journal/4263/426360706001/ https://www.redalyc.org/journal/4263/426360706001/html/ https://www.redalyc.org/journal/4263/426360706001/426360706001.epub https://www.redalyc.org/journal/4263/426360706001/movil |
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| _version_ | 1866815014175768576 |
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| author | José A Bravo |
| author_facet | José A Bravo |
| contents | DENSITY FUNCTIONAL THEORY: COMPUTER-ASSISTED STUDY OF 1H AND 13C NMR SPECTRA OF 4-HYDROXY-3-(3’-METHYL-2’-BUTENYL)ACETOPHENONE ISOLATED FROM SENECIO GRAVEOLENS AND ITS MICROWAVE-ASSISTED SYNTHETIC DERIVATE, 4’-HYDROXY-3’-(3-METHYL-2-BUTENYL)CHALCONE José A Bravo José L. Vila Química NMR spectra Chemical shifts Quantum chemistry Spartan 19 software The spectral computer-assisted study of 1H and 13 C NMR chemical shifts (d), and some other molecular properties of 4-hydroxy-3-(3-methyl-2-butenyl)acetophenone 1 and 4’-hydroxy-3’-(3-methyl-2-butenyl)chalcone 2 was carried out by using the density functional theory. Compound 1 was isolated from Senecio graveolens and its synthetic derivative 2 obtained by microwave irradiation of 1 with benzaldehyde, as previously published by the authors. The calculations yielded reliable results that are in good correlation with the corresponding experimental data. This is a good basis for collaboration between experimental and quantum chemists. Following current trends in NMR data description for small molecules, for its human- and computer-accessible 2D correlation data computer reading and storing, 1 we summarized the 1D and 2D NMR experimental data of 1 and 2. 2019 artículo científico 0250-5460 https://www.redalyc.org/articulo.oa?id=426360706001 https://www.redalyc.org/journal/4263/426360706001/ https://www.redalyc.org/journal/4263/426360706001/html/ https://www.redalyc.org/journal/4263/426360706001/426360706001.epub https://www.redalyc.org/journal/4263/426360706001/movil en http://www.redalyc.org/revista.oa?id=4263 Revista Boliviana de Química application/pdf Universidad Mayor de San Andrés Revista Boliviana de Química (Estado Plurinacional de Bolivia) Num.3 Vol.36 |
| format | Artículo científico |
| id | redalyc_426360706001 |
| language | en |
| publishDate | 2019 |
| publisher | Universidad Mayor de San Andrés |
| spellingShingle | DENSITY FUNCTIONAL THEORY: COMPUTER-ASSISTED STUDY OF 1H AND 13C NMR SPECTRA OF 4-HYDROXY-3-(3’-METHYL-2’-BUTENYL)ACETOPHENONE ISOLATED FROM SENECIO GRAVEOLENS AND ITS MICROWAVE-ASSISTED SYNTHETIC DERIVATE, 4’-HYDROXY-3’-(3-METHYL-2-BUTENYL)CHALCONE José A Bravo Química NMR spectra Chemical shifts Quantum chemistry Spartan 19 software DENSITY FUNCTIONAL THEORY: COMPUTER-ASSISTED STUDY OF 1H AND 13C NMR SPECTRA OF 4-HYDROXY-3-(3’-METHYL-2’-BUTENYL)ACETOPHENONE ISOLATED FROM SENECIO GRAVEOLENS AND ITS MICROWAVE-ASSISTED SYNTHETIC DERIVATE, 4’-HYDROXY-3’-(3-METHYL-2-BUTENYL)CHALCONE José A Bravo José L. Vila Química NMR spectra Chemical shifts Quantum chemistry Spartan 19 software The spectral computer-assisted study of 1H and 13 C NMR chemical shifts (d), and some other molecular properties of 4-hydroxy-3-(3-methyl-2-butenyl)acetophenone 1 and 4’-hydroxy-3’-(3-methyl-2-butenyl)chalcone 2 was carried out by using the density functional theory. Compound 1 was isolated from Senecio graveolens and its synthetic derivative 2 obtained by microwave irradiation of 1 with benzaldehyde, as previously published by the authors. The calculations yielded reliable results that are in good correlation with the corresponding experimental data. This is a good basis for collaboration between experimental and quantum chemists. Following current trends in NMR data description for small molecules, for its human- and computer-accessible 2D correlation data computer reading and storing, 1 we summarized the 1D and 2D NMR experimental data of 1 and 2. 2019 artículo científico 0250-5460 https://www.redalyc.org/articulo.oa?id=426360706001 https://www.redalyc.org/journal/4263/426360706001/ https://www.redalyc.org/journal/4263/426360706001/html/ https://www.redalyc.org/journal/4263/426360706001/426360706001.epub https://www.redalyc.org/journal/4263/426360706001/movil en http://www.redalyc.org/revista.oa?id=4263 Revista Boliviana de Química application/pdf Universidad Mayor de San Andrés Revista Boliviana de Química (Estado Plurinacional de Bolivia) Num.3 Vol.36 |
| title | DENSITY FUNCTIONAL THEORY: COMPUTER-ASSISTED STUDY OF 1H AND 13C NMR SPECTRA OF 4-HYDROXY-3-(3’-METHYL-2’-BUTENYL)ACETOPHENONE ISOLATED FROM SENECIO GRAVEOLENS AND ITS MICROWAVE-ASSISTED SYNTHETIC DERIVATE, 4’-HYDROXY-3’-(3-METHYL-2-BUTENYL)CHALCONE |
| topic | Química NMR spectra Chemical shifts Quantum chemistry Spartan 19 software |
| url | https://www.redalyc.org/articulo.oa?id=426360706001 https://www.redalyc.org/journal/4263/426360706001/ https://www.redalyc.org/journal/4263/426360706001/html/ https://www.redalyc.org/journal/4263/426360706001/426360706001.epub https://www.redalyc.org/journal/4263/426360706001/movil |