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Structure, configuration, conformation and quantification of the push pull-effect of 2-alkylidene-4-thiazolidinones and 2-alkylidene-4,5-fused bicyclic thiazolidine derivatives
dc.creator | Baranac-Stojanović, Marija | |
dc.creator | Klaumuenzer, Ute | |
dc.creator | Marković, Rade | |
dc.creator | Kleinpeter, Erich | |
dc.date.accessioned | 2019-10-24T11:56:20Z | |
dc.date.available | 2019-10-24T11:56:20Z | |
dc.date.issued | 2010 | |
dc.identifier.issn | 0040-4020 | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/3172 | |
dc.description.abstract | Structures 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.publisher | Oxford : Pergamon-Elsevier Science Ltd | |
dc.relation | Deutscher Akademischer Austauschdienst (DAAD) [504 252 70] | |
dc.relation | Ministry of Science of the Republic of Serbia | |
dc.rights | restrictedAccess | |
dc.source | Tetrahedron | |
dc.subject | Push-pull effect | en |
dc.subject | 2-Alkylidene-4-thiazolidinones | en |
dc.subject | Ab initio MO calculation | en |
dc.subject | NBO analysis | en |
dc.subject | NMR spectroscopy | en |
dc.title | Structure, configuration, conformation and quantification of the push pull-effect of 2-alkylidene-4-thiazolidinones and 2-alkylidene-4,5-fused bicyclic thiazolidine derivatives | en |
dc.type | article | |
dc.rights.license | ARR | |
dcterms.abstract | Баранац-Стојановић, Марија; Марковић, Раде; Клаумуензер, Уте; Клеинпетер, Ерицх; | |
dc.citation.volume | 66 | |
dc.citation.issue | 46 | |
dc.citation.spage | 8958 | |
dc.citation.epage | 8967 | |
dc.citation.other | 66(46): 8958-8967 | |
dc.citation.rank | M21 | |
dc.identifier.doi | 10.1016/j.tet.2010.09.040 | |
dc.identifier.scopus | 2-s2.0-77958195188 | |
dc.identifier.wos | 000284499100023 | |
dc.type.version | publishedVersion | en |