Ab initio and 17O NMR study of aromatic compounds with dicoordinate oxygen atoms. 2. Intramolecular hydrogen bonding in hydroxy- and methoxybenzene derivatives

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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: Orendt, A.M., Biekofsky, R.R., Pomilio, A.B., Contreras, R.H., Facelli, J.C.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00223654_v95_n16_p6179_Orendt
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling todo:paper_00223654_v95_n16_p6179_Orendt2023-10-03T14:32:12Z Ab initio and 17O NMR study of aromatic compounds with dicoordinate oxygen atoms. 2. Intramolecular hydrogen bonding in hydroxy- and methoxybenzene derivatives Orendt, A.M. Biekofsky, R.R. Pomilio, A.B. Contreras, R.H. Facelli, J.C. 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. Fil:Biekofsky, R.R. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Pomilio, A.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Contreras, R.H. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Facelli, J.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00223654_v95_n16_p6179_Orendt
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description 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.
format JOUR
author Orendt, A.M.
Biekofsky, R.R.
Pomilio, A.B.
Contreras, R.H.
Facelli, J.C.
spellingShingle Orendt, A.M.
Biekofsky, R.R.
Pomilio, A.B.
Contreras, R.H.
Facelli, J.C.
Ab initio and 17O NMR study of aromatic compounds with dicoordinate oxygen atoms. 2. Intramolecular hydrogen bonding in hydroxy- and methoxybenzene derivatives
author_facet Orendt, A.M.
Biekofsky, R.R.
Pomilio, A.B.
Contreras, R.H.
Facelli, J.C.
author_sort Orendt, A.M.
title Ab initio and 17O NMR study of aromatic compounds with dicoordinate oxygen atoms. 2. Intramolecular hydrogen bonding in hydroxy- and methoxybenzene derivatives
title_short Ab initio and 17O NMR study of aromatic compounds with dicoordinate oxygen atoms. 2. Intramolecular hydrogen bonding in hydroxy- and methoxybenzene derivatives
title_full Ab initio and 17O NMR study of aromatic compounds with dicoordinate oxygen atoms. 2. Intramolecular hydrogen bonding in hydroxy- and methoxybenzene derivatives
title_fullStr Ab initio and 17O NMR study of aromatic compounds with dicoordinate oxygen atoms. 2. Intramolecular hydrogen bonding in hydroxy- and methoxybenzene derivatives
title_full_unstemmed Ab initio and 17O NMR study of aromatic compounds with dicoordinate oxygen atoms. 2. Intramolecular hydrogen bonding in hydroxy- and methoxybenzene derivatives
title_sort ab initio and 17o nmr study of aromatic compounds with dicoordinate oxygen atoms. 2. intramolecular hydrogen bonding in hydroxy- and methoxybenzene derivatives
url http://hdl.handle.net/20.500.12110/paper_00223654_v95_n16_p6179_Orendt
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AT biekofskyrr abinitioand17onmrstudyofaromaticcompoundswithdicoordinateoxygenatoms2intramolecularhydrogenbondinginhydroxyandmethoxybenzenederivatives
AT pomilioab abinitioand17onmrstudyofaromaticcompoundswithdicoordinateoxygenatoms2intramolecularhydrogenbondinginhydroxyandmethoxybenzenederivatives
AT contrerasrh abinitioand17onmrstudyofaromaticcompoundswithdicoordinateoxygenatoms2intramolecularhydrogenbondinginhydroxyandmethoxybenzenederivatives
AT facellijc abinitioand17onmrstudyofaromaticcompoundswithdicoordinateoxygenatoms2intramolecularhydrogenbondinginhydroxyandmethoxybenzenederivatives
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