Intramolecular Interactions In α-mono-substituted Acetic Acids Through 13c Nmr Chemical Shifts And Theoretical Calculations

dc.creatorFreitas M.P.
dc.creatorCampos M.G.
dc.creatorTormena C.F.
dc.creatorRittner R.
dc.date2000
dc.date2015-06-30T19:50:33Z
dc.date2015-11-26T14:47:01Z
dc.date2015-06-30T19:50:33Z
dc.date2015-11-26T14:47:01Z
dc.date.accessioned2018-03-28T21:57:09Z
dc.date.available2018-03-28T21:57:09Z
dc.identifier
dc.identifierCanadian Journal Of Analytical Sciences And Spectroscopy. , v. 45, n. 05/06/15, p. 148 - 153, 2000.
dc.identifier12056685
dc.identifier
dc.identifierhttp://www.scopus.com/inward/record.url?eid=2-s2.0-0034561234&partnerID=40&md5=a7e5399c88e15b6caf271a3ce915e5e9
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/107225
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/107225
dc.identifier2-s2.0-0034561234
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1253098
dc.description13C NMR chemical shifts for some α-heterosubstituted acetic acids are reported. The α-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). The 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.description05/06/15
dc.description148
dc.description153
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dc.languageen
dc.publisher
dc.relationCanadian Journal of Analytical Sciences and Spectroscopy
dc.rightsfechado
dc.sourceScopus
dc.titleIntramolecular Interactions In α-mono-substituted Acetic Acids Through 13c Nmr Chemical Shifts And Theoretical Calculations
dc.typeArtículos de revistas


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