caa a22 4500 605511306 CHVBK 20210128100650.0 cr unu---uuuuu 210128e20150901xx s 000 0 eng 10.1007/s00894-015-2777-z doi (NATIONALLICENCE)springer-10.1007/s00894-015-2777-z Computational and spectroscopic data correlation study of N , N '-bisarylmalonamides (Part II) [Elektronische Daten] [Violeta Arsovski, Bojan Božić, Jelena Mirković, Vesna Vitnik, Željko Vitnik, Slobodan Petrović, Gordana Ušćumlić, Dušan Mijin] To complement a previous UV study, we present a quantitative evaluation of substituent effects on spectroscopic data (1H and 13C NMR chemical shifts as well as FT-IR absorption frequency) applied to N,N'-bisarylmalonamides, using simple and extended Hammett equations as well as the Swain-Lupton equation. Furthermore, the DFT CAM-B3LYP/6-311+G(d,p) method was applied to study the impact of different solvents on the geometry of the molecules and their spectral data. Additionally, experimental data are correlated with theoretical results; excellent linear dependence was obtained. The overall results presented in this paper show that N,N'-bisarylmalonamides are prominent candidates for model molecules. Springer-Verlag Berlin Heidelberg, 2015 LFER analysis nationallicence N , N '-bisarylmalonamide nationallicence Chemical shift nationallicence DFT calculation nationallicence Arsovski Violeta College of Health Studies, Lole Ribara 1/2, 35230, Ćuprija, Serbia aut Božić Bojan Department of Organic Chemistry, Faculty of Technology and Metallurgy, University of Belgrade, Karnegijeva 4, PO Box 3503, 11120, Belgrade, Serbia aut Mirković Jelena Department of Organic Chemistry, Faculty of Technology and Metallurgy, University of Belgrade, Karnegijeva 4, PO Box 3503, 11120, Belgrade, Serbia aut Vitnik Vesna Department of Chemistry, ICTM, University of Belgrade, Studentski trg 12-16, 11000, Belgrade, Serbia aut Vitnik Željko Department of Chemistry, ICTM, University of Belgrade, Studentski trg 12-16, 11000, Belgrade, Serbia aut Petrović Slobodan Department of Organic Chemistry, Faculty of Technology and Metallurgy, University of Belgrade, Karnegijeva 4, PO Box 3503, 11120, Belgrade, Serbia aut Ušćumlić Gordana Department of Organic Chemistry, Faculty of Technology and Metallurgy, University of Belgrade, Karnegijeva 4, PO Box 3503, 11120, Belgrade, Serbia aut Mijin Dušan Department of Organic Chemistry, Faculty of Technology and Metallurgy, University of Belgrade, Karnegijeva 4, PO Box 3503, 11120, Belgrade, Serbia aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/9(2015-09-01), 1-11 1610-2940 21:9<1 2015 21 894 https://doi.org/10.1007/s00894-015-2777-z text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2777-z text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Arsovski Violeta College of Health Studies, Lole Ribara 1/2, 35230, Ćuprija, Serbia aut NATIONALLICENCE 700 1- Božić Bojan Department of Organic Chemistry, Faculty of Technology and Metallurgy, University of Belgrade, Karnegijeva 4, PO Box 3503, 11120, Belgrade, Serbia aut NATIONALLICENCE 700 1- Mirković Jelena Department of Organic Chemistry, Faculty of Technology and Metallurgy, University of Belgrade, Karnegijeva 4, PO Box 3503, 11120, Belgrade, Serbia aut NATIONALLICENCE 700 1- Vitnik Vesna Department of Chemistry, ICTM, University of Belgrade, Studentski trg 12-16, 11000, Belgrade, Serbia aut NATIONALLICENCE 700 1- Vitnik Željko Department of Chemistry, ICTM, University of Belgrade, Studentski trg 12-16, 11000, Belgrade, Serbia aut NATIONALLICENCE 700 1- Petrović Slobodan Department of Organic Chemistry, Faculty of Technology and Metallurgy, University of Belgrade, Karnegijeva 4, PO Box 3503, 11120, Belgrade, Serbia aut NATIONALLICENCE 700 1- Ušćumlić Gordana Department of Organic Chemistry, Faculty of Technology and Metallurgy, University of Belgrade, Karnegijeva 4, PO Box 3503, 11120, Belgrade, Serbia aut NATIONALLICENCE 700 1- Mijin Dušan Department of Organic Chemistry, Faculty of Technology and Metallurgy, University of Belgrade, Karnegijeva 4, PO Box 3503, 11120, Belgrade, Serbia aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/9(2015-09-01), 1-11 1610-2940 21:9<1 2015 21 894