Experimental and theoretical studies on the rotational barrier of 1-acyl- and 1-alkoxycarbonyl-2-pyrrolines

dc.creatorFontoura, LAM
dc.creatorRigotti, IJD
dc.creatorCorreia, CRD
dc.date2002
dc.dateMAY 30
dc.date2014-11-18T09:55:18Z
dc.date2015-11-26T17:49:05Z
dc.date2014-11-18T09:55:18Z
dc.date2015-11-26T17:49:05Z
dc.date.accessioned2018-03-29T00:32:06Z
dc.date.available2018-03-29T00:32:06Z
dc.identifierJournal Of Molecular Structure. Elsevier Science Bv, v. 609, n. 41699, n. 73, n. 81, 2002.
dc.identifier0022-2860
dc.identifierWOS:000174845700010
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/66351
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/66351
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/66351
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1289299
dc.descriptionThe conformational equilibrium as a result of the N-carbonyl bond rotation of several N-acyl- and N-alkoxycarbonyl-2-pyrrolines have been studied. The equilibrium constants and the rotational barriers were determined by theoretical methods (AM1, PM3, HF/3-21G( * ) and HF/6-31G*) and, experimentally, by dynamic NMR (coalescence temperature). The measured rotational barriers for enecarbamates were found to be similar to 16 kcal mol(-1) in C6D6 or C6D5NO2, whereas slightly higher values were found for enamides in C6D5NO2,. Contrary to enamides, the rotational barriers for enecarbamates were not affected by changes in the polarity of the solvent employed. (C) 2002 Elsevier Science B.V. All rights reserved.
dc.description609
dc.description41699
dc.description73
dc.description81
dc.languageen
dc.publisherElsevier Science Bv
dc.publisherAmsterdam
dc.publisherHolanda
dc.relationJournal Of Molecular Structure
dc.relationJ. Mol. Struct.
dc.rightsfechado
dc.rightshttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dc.sourceWeb of Science
dc.subjectdynamic NMR
dc.subjectcomputational methods
dc.subjectrotational barrier
dc.subjectenamides and enecarbamates
dc.subjectInternal-rotation
dc.subjectAb-initio
dc.subjectBond
dc.subjectAmides
dc.subjectN,n-dimethylformamide
dc.subjectIsomerization
dc.subjectResonance
dc.subjectFormamide
dc.subjectEfficient
dc.subjectAcids
dc.titleExperimental and theoretical studies on the rotational barrier of 1-acyl- and 1-alkoxycarbonyl-2-pyrrolines
dc.typeArtículos de revistas


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