TY  - JOUR
AU  - Baranac-Stojanović, Marija
AU  - Klaumuenzer, Ute
AU  - Marković, Rade
AU  - Kleinpeter, Erich
PY  - 2010
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1135
AB  - 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.
PB  - Pergamon-Elsevier Science Ltd, Oxford
T2  - Tetrahedron
T1  - Structure, configuration, conformation and quantification of the push pull-effect of 2-alkylidene-4-thiazolidinones and 2-alkylidene-4,5-fused bicyclic thiazolidine derivatives
VL  - 66
IS  - 46
SP  - 8958
EP  - 8967
DO  - 10.1016/j.tet.2010.09.040
ER  - 

@article{
author = "Baranac-Stojanović, Marija and Klaumuenzer, Ute and Marković, Rade and Kleinpeter, Erich",
year = "2010",
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.",
publisher = "Pergamon-Elsevier Science Ltd, Oxford",
journal = "Tetrahedron",
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",
volume = "66",
number = "46",
pages = "8958-8967",
doi = "10.1016/j.tet.2010.09.040"
}

Baranac-Stojanović, M., Klaumuenzer, U., Marković, R.,& Kleinpeter, E.. (2010). Structure, configuration, conformation and quantification of the push pull-effect of 2-alkylidene-4-thiazolidinones and 2-alkylidene-4,5-fused bicyclic thiazolidine derivatives. in Tetrahedron
Pergamon-Elsevier Science Ltd, Oxford., 66(46), 8958-8967.
https://doi.org/10.1016/j.tet.2010.09.040

Baranac-Stojanović M, Klaumuenzer U, Marković R, Kleinpeter E. Structure, configuration, conformation and quantification of the push pull-effect of 2-alkylidene-4-thiazolidinones and 2-alkylidene-4,5-fused bicyclic thiazolidine derivatives. in Tetrahedron. 2010;66(46):8958-8967.
doi:10.1016/j.tet.2010.09.040 .

Baranac-Stojanović, Marija, Klaumuenzer, Ute, Marković, Rade, Kleinpeter, Erich, "Structure, configuration, conformation and quantification of the push pull-effect of 2-alkylidene-4-thiazolidinones and 2-alkylidene-4,5-fused bicyclic thiazolidine derivatives" in Tetrahedron, 66, no. 46 (2010):8958-8967,
https://doi.org/10.1016/j.tet.2010.09.040 . .