Ab initio and 17O NMR study of aromatic compounds with dicoordinate oxygen atoms. 2. Intramolecular hydrogen bonding in hydroxy- and methoxybenzene derivatives
The 17O chemical shifts of several ortho-substituted phenols and anisoles are presented along with those of the corresponding para-substituted compounds. The measurements of the various ortho-para pairs were done in the same solvent and at the same temperature in order to experimentally estimate the...
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| Autores principales: | , , , , |
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| Formato: | JOUR |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00223654_v95_n16_p6179_Orendt |
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| Sumario: | The 17O chemical shifts of several ortho-substituted phenols and anisoles are presented along with those of the corresponding para-substituted compounds. The measurements of the various ortho-para pairs were done in the same solvent and at the same temperature in order to experimentally estimate the effect of intramolecular hydrogen bonding on the 17O chemical shielding in the ortho compounds by using the ortho-para equivalence rule. Ab initio calculations of the 17O chemical shieldings reproduce well the experimental findings and provide a theoretical description of the hydrogen-bonding effect on the 17O chemical shifts. © 1991 American Chemical Society. |
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