Computational and spectroscopic data correlation study of N , N '-bisarylmalonamides (Part II)
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2777-z |2 doi |
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| 245 | 0 | 0 | |a Computational and spectroscopic data correlation study of N , N '-bisarylmalonamides (Part II) |h [Elektronische Daten] |c [Violeta Arsovski, Bojan Božić, Jelena Mirković, Vesna Vitnik, Željko Vitnik, Slobodan Petrović, Gordana Ušćumlić, Dušan Mijin] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a LFER analysis |2 nationallicence | |
| 690 | 7 | |a N , N '-bisarylmalonamide |2 nationallicence | |
| 690 | 7 | |a Chemical shift |2 nationallicence | |
| 690 | 7 | |a DFT calculation |2 nationallicence | |
| 700 | 1 | |a Arsovski |D Violeta |u College of Health Studies, Lole Ribara 1/2, 35230, Ćuprija, Serbia |4 aut | |
| 700 | 1 | |a Božić |D Bojan |u Department of Organic Chemistry, Faculty of Technology and Metallurgy, University of Belgrade, Karnegijeva 4, PO Box 3503, 11120, Belgrade, Serbia |4 aut | |
| 700 | 1 | |a Mirković |D Jelena |u Department of Organic Chemistry, Faculty of Technology and Metallurgy, University of Belgrade, Karnegijeva 4, PO Box 3503, 11120, Belgrade, Serbia |4 aut | |
| 700 | 1 | |a Vitnik |D Vesna |u Department of Chemistry, ICTM, University of Belgrade, Studentski trg 12-16, 11000, Belgrade, Serbia |4 aut | |
| 700 | 1 | |a Vitnik |D Željko |u Department of Chemistry, ICTM, University of Belgrade, Studentski trg 12-16, 11000, Belgrade, Serbia |4 aut | |
| 700 | 1 | |a Petrović |D Slobodan |u Department of Organic Chemistry, Faculty of Technology and Metallurgy, University of Belgrade, Karnegijeva 4, PO Box 3503, 11120, Belgrade, Serbia |4 aut | |
| 700 | 1 | |a Ušćumlić |D Gordana |u Department of Organic Chemistry, Faculty of Technology and Metallurgy, University of Belgrade, Karnegijeva 4, PO Box 3503, 11120, Belgrade, Serbia |4 aut | |
| 700 | 1 | |a Mijin |D Dušan |u Department of Organic Chemistry, Faculty of Technology and Metallurgy, University of Belgrade, Karnegijeva 4, PO Box 3503, 11120, Belgrade, Serbia |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/9(2015-09-01), 1-11 |x 1610-2940 |q 21:9<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2777-z |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2777-z |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Arsovski |D Violeta |u College of Health Studies, Lole Ribara 1/2, 35230, Ćuprija, Serbia |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Božić |D Bojan |u Department of Organic Chemistry, Faculty of Technology and Metallurgy, University of Belgrade, Karnegijeva 4, PO Box 3503, 11120, Belgrade, Serbia |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Mirković |D Jelena |u Department of Organic Chemistry, Faculty of Technology and Metallurgy, University of Belgrade, Karnegijeva 4, PO Box 3503, 11120, Belgrade, Serbia |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Vitnik |D Vesna |u Department of Chemistry, ICTM, University of Belgrade, Studentski trg 12-16, 11000, Belgrade, Serbia |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Vitnik |D Željko |u Department of Chemistry, ICTM, University of Belgrade, Studentski trg 12-16, 11000, Belgrade, Serbia |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Petrović |D Slobodan |u Department of Organic Chemistry, Faculty of Technology and Metallurgy, University of Belgrade, Karnegijeva 4, PO Box 3503, 11120, Belgrade, Serbia |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Ušćumlić |D Gordana |u Department of Organic Chemistry, Faculty of Technology and Metallurgy, University of Belgrade, Karnegijeva 4, PO Box 3503, 11120, Belgrade, Serbia |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Mijin |D Dušan |u Department of Organic Chemistry, Faculty of Technology and Metallurgy, University of Belgrade, Karnegijeva 4, PO Box 3503, 11120, Belgrade, Serbia |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/9(2015-09-01), 1-11 |x 1610-2940 |q 21:9<1 |1 2015 |2 21 |o 894 | ||