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: Biekofsky, Rodolfo Roberto, Pomilio, Alicia Beatriz, Contreras, Rubén Horacio, Facelli, Julio César
Publicado: 1991
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00223654_v95_n16_p6179_Orendt
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
id paper:paper_00223654_v95_n16_p6179_Orendt
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spelling paper:paper_00223654_v95_n16_p6179_Orendt2023-06-08T14:50:13Z Ab initio and 17O NMR study of aromatic compounds with dicoordinate oxygen atoms. 2. Intramolecular hydrogen bonding in hydroxy- and methoxybenzene derivatives Biekofsky, Rodolfo Roberto Pomilio, Alicia Beatriz Contreras, Rubén Horacio Facelli, Julio César 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. 1991 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00223654_v95_n16_p6179_Orendt 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.
author Biekofsky, Rodolfo Roberto
Pomilio, Alicia Beatriz
Contreras, Rubén Horacio
Facelli, Julio César
spellingShingle Biekofsky, Rodolfo Roberto
Pomilio, Alicia Beatriz
Contreras, Rubén Horacio
Facelli, Julio César
Ab initio and 17O NMR study of aromatic compounds with dicoordinate oxygen atoms. 2. Intramolecular hydrogen bonding in hydroxy- and methoxybenzene derivatives
author_facet Biekofsky, Rodolfo Roberto
Pomilio, Alicia Beatriz
Contreras, Rubén Horacio
Facelli, Julio César
author_sort Biekofsky, Rodolfo Roberto
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
publishDate 1991
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00223654_v95_n16_p6179_Orendt
http://hdl.handle.net/20.500.12110/paper_00223654_v95_n16_p6179_Orendt
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