Ab initio and 17O NMR study of aromatic compounds with dicoordinate oxygen atoms. 1. Methoxy- and (methylenedioxy)benzene derivatives
17O NMR data at natural abundance in toluene-d8 at 74°C were obtained for aromatic compounds containing methoxy and methylenedioxy groups as side-chains substituents. 17O chemical shifts of this series of compounds are significantly influenced by both electronic and steric effects. Ortho electronic...
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1990
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00223654_v94_n19_p7418_Biekofsky http://hdl.handle.net/20.500.12110/paper_00223654_v94_n19_p7418_Biekofsky |
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paper:paper_00223654_v94_n19_p7418_Biekofsky2023-06-08T14:50:12Z Ab initio and 17O NMR study of aromatic compounds with dicoordinate oxygen atoms. 1. Methoxy- and (methylenedioxy)benzene derivatives 17O NMR data at natural abundance in toluene-d8 at 74°C were obtained for aromatic compounds containing methoxy and methylenedioxy groups as side-chains substituents. 17O chemical shifts of this series of compounds are significantly influenced by both electronic and steric effects. Ortho electronic and steric substituent chemical shift effects for methoxy and methylenedioxy groups were estimated. Ab initio calculations at the 4-31G level were used to determine geometries of the compounds to gain insight into the structural aspects of these compounds. A correlation between the calculated bond orders, PCAr-O, and the 17O chemical shift was found. © 1990 American Chemical Society. 1990 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00223654_v94_n19_p7418_Biekofsky http://hdl.handle.net/20.500.12110/paper_00223654_v94_n19_p7418_Biekofsky |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| description |
17O NMR data at natural abundance in toluene-d8 at 74°C were obtained for aromatic compounds containing methoxy and methylenedioxy groups as side-chains substituents. 17O chemical shifts of this series of compounds are significantly influenced by both electronic and steric effects. Ortho electronic and steric substituent chemical shift effects for methoxy and methylenedioxy groups were estimated. Ab initio calculations at the 4-31G level were used to determine geometries of the compounds to gain insight into the structural aspects of these compounds. A correlation between the calculated bond orders, PCAr-O, and the 17O chemical shift was found. © 1990 American Chemical Society. |
| title |
Ab initio and 17O NMR study of aromatic compounds with dicoordinate oxygen atoms. 1. Methoxy- and (methylenedioxy)benzene derivatives |
| spellingShingle |
Ab initio and 17O NMR study of aromatic compounds with dicoordinate oxygen atoms. 1. Methoxy- and (methylenedioxy)benzene derivatives |
| title_short |
Ab initio and 17O NMR study of aromatic compounds with dicoordinate oxygen atoms. 1. Methoxy- and (methylenedioxy)benzene derivatives |
| title_full |
Ab initio and 17O NMR study of aromatic compounds with dicoordinate oxygen atoms. 1. Methoxy- and (methylenedioxy)benzene derivatives |
| title_fullStr |
Ab initio and 17O NMR study of aromatic compounds with dicoordinate oxygen atoms. 1. Methoxy- and (methylenedioxy)benzene derivatives |
| title_full_unstemmed |
Ab initio and 17O NMR study of aromatic compounds with dicoordinate oxygen atoms. 1. Methoxy- and (methylenedioxy)benzene derivatives |
| title_sort |
ab initio and 17o nmr study of aromatic compounds with dicoordinate oxygen atoms. 1. methoxy- and (methylenedioxy)benzene derivatives |
| publishDate |
1990 |
| url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00223654_v94_n19_p7418_Biekofsky http://hdl.handle.net/20.500.12110/paper_00223654_v94_n19_p7418_Biekofsky |
| _version_ |
1768546195940048896 |