Intramolecular interactions in alpha-mono-substituted acetic acids through C-13 NMR chemical shifts and theoretical calculations

dc.creatorFreitas, MP
dc.creatorCampos, MG
dc.creatorTormena, CF
dc.creatorRittner, R
dc.date2000
dc.date2014-07-30T14:35:02Z
dc.date2015-11-26T16:35:26Z
dc.date2014-07-30T14:35:02Z
dc.date2015-11-26T16:35:26Z
dc.date.accessioned2018-03-28T23:17:55Z
dc.date.available2018-03-28T23:17:55Z
dc.identifierCanadian Journal Of Analytical Sciences And Spectroscopy. Canadian Soc Analytical Sciences & Spectroscopy, v. 45, n. 41795, n. 148, n. 153, 2000.
dc.identifier1205-6685
dc.identifierWOS:000170279400005
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/60532
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/60532
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1271513
dc.descriptionC-13 NMR chemical shifts for some alpha -heterosubstituted acetic acids are reported. Me alpha -methylene carbon presents high ICS (Intramolecular Interaction Chemical Shifts') values, which are very similar to those of other series of carbonyl compounds. Neither the ICS or the SCS ("Substituent induced Chemical Shifts") correlate with the usual substituent electronic and/or steric parameters. Those experimental chemical shifts are very close to the ones obtained by theoretical calculations (MP2). Me carbonyl carbon chemical shifts also deviate from the empirically calculated values, but are similar to the theoretically estimated shifts (DFT). These observations indicate that, while the theoretically calculated values match the experimental values, the same does not occur with the ones obtained by empirical methods, which can be valuable tools for checking the occurrence of significant intramolecular interactions between two substituents attached to the same methylene carbon atom.
dc.description45
dc.description41795
dc.description148
dc.description153
dc.languageen
dc.publisherCanadian Soc Analytical Sciences & Spectroscopy
dc.publisherOttawa
dc.publisherCanadá
dc.relationCanadian Journal Of Analytical Sciences And Spectroscopy
dc.relationCan. J. Anal. Sci. Spectrosc.
dc.rightsfechado
dc.sourceWeb of Science
dc.subjectC-13 NMR
dc.subjectsubstituent effects
dc.subjectacetic acids
dc.subjectParameter
dc.subjectMolecules
dc.titleIntramolecular interactions in alpha-mono-substituted acetic acids through C-13 NMR chemical shifts and theoretical calculations
dc.typeArtículos de revistas


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