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dc.creatorBaranac-Stojanović, Marija
dc.creatorKlaumuenzer, Ute
dc.creatorMarkovic, Rade
dc.creatorKleinpeter, Erich
dc.date.accessioned2018-11-22T00:17:18Z
dc.date.available2018-11-22T00:17:18Z
dc.date.issued2010
dc.identifier.issn0040-4020
dc.identifier.urihttp://cherry.chem.bg.ac.rs/handle/123456789/1135
dc.description.abstractStructures of a series of push-pull 2-alkylidene-4-thiazolidinones and 2-alkylidene-4,5-fused bicyclic thiazolidine derivatives were optimized at the B3LYP/6-31G(d) level of theory in the gas phase and discussed with respect to configurational and conformational stability. Employing the GIAO method, C-13 NMR chemical shifts of the C-2, C-2', C-4 and C-5 atoms were calculated at the same level of theory in the gas phase and with inclusion of solvent, and compared with experimental data. Push-pull effect of all compounds was quantified by means of the quotient pi*/pi, length of the partial double bond, C-13 NMR chemical shift difference (Delta delta(C=C)) and H-1 NMR chemical shifts of olefinic protons. The effect of bromine on donating and accepting ability of other substituents of the push-pull C=C double bond is discussed, too. (C) 2010 Elsevier Ltd. All rights reserved.en
dc.publisherPergamon-Elsevier Science Ltd, Oxford
dc.relationDeutscher Akademischer Austauschdienst (DAAD) [504 252 70]
dc.relationMinistry of Science of the Republic of Serbia
dc.rightsrestrictedAccess
dc.sourceTetrahedron
dc.subjectPush-pull effecten
dc.subject2-Alkylidene-4-thiazolidinonesen
dc.subjectAb initio MO calculationen
dc.subjectNBO analysisen
dc.subjectNMR spectroscopyen
dc.titleStructure, configuration, conformation and quantification of the push pull-effect of 2-alkylidene-4-thiazolidinones and 2-alkylidene-4,5-fused bicyclic thiazolidine derivativesen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractКлаумуензер, Уте; Баранац-Стојановић, Марија; Клеинпетер, Ерицх; Марковиц, Раде;
dc.citation.volume66
dc.citation.issue46
dc.citation.spage8958
dc.citation.epage8967
dc.identifier.wos000284499100023
dc.identifier.doi10.1016/j.tet.2010.09.040
dc.citation.other66(46): 8958-8967
dc.citation.rankM21
dc.type.versionpublishedVersionen
dc.identifier.scopus2-s2.0-77958195188
dc.identifier.rcubKon_2135


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