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: Artículo publishedVersion
Publicado: 1991
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00223654_v95_n16_p6179_Orendt
https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00223654_v95_n16_p6179_Orendt_oai
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Repositorio Digital de la Universidad de Buenos Aires (UBA) de Universidad de Buenos Aires
id I28-R145-paper_00223654_v95_n16_p6179_Orendt_oai
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spelling I28-R145-paper_00223654_v95_n16_p6179_Orendt_oai2024-08-16 Orendt, A.M. Biekofsky, R.R. Pomilio, A.B. Contreras, R.H. Facelli, J.C. 1991 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. application/pdf http://hdl.handle.net/20.500.12110/paper_00223654_v95_n16_p6179_Orendt info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar Journal of Physical Chemistry 1991;95(16):6179-6181 Ab initio and 17O NMR study of aromatic compounds with dicoordinate oxygen atoms. 2. Intramolecular hydrogen bonding in hydroxy- and methoxybenzene derivatives info:eu-repo/semantics/article info:ar-repo/semantics/artículo info:eu-repo/semantics/publishedVersion https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00223654_v95_n16_p6179_Orendt_oai
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-145
collection Repositorio Digital de la Universidad de Buenos Aires (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 Artículo
Artículo
publishedVersion
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
publishDate 1991
url http://hdl.handle.net/20.500.12110/paper_00223654_v95_n16_p6179_Orendt
https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00223654_v95_n16_p6179_Orendt_oai
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AT biekofskyrr abinitioand17onmrstudyofaromaticcompoundswithdicoordinateoxygenatoms2intramolecularhydrogenbondinginhydroxyandmethoxybenzenederivatives
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