dc.creator | Arsovski, Violeta M | |
dc.creator | Božić, Bojan | |
dc.creator | Lađarević, Jelena | |
dc.creator | Vitnik, Vesna | |
dc.creator | Vitnik, Željko | |
dc.creator | Petrović, Slobodan | |
dc.creator | Ušćumlić, Gordana | |
dc.creator | Mijin, Dušan | |
dc.date.accessioned | 2021-03-10T12:55:32Z | |
dc.date.available | 2021-03-10T12:55:32Z | |
dc.date.issued | 2015 | |
dc.identifier.issn | 1610-2940 | |
dc.identifier.uri | http://TechnoRep.tmf.bg.ac.rs/handle/123456789/3149 | |
dc.description.abstract | To complement a previous UV study, we present a quantitative evaluation of substituent effects on spectroscopic data (H-1 and C-13 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. | en |
dc.publisher | Springer, New York | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/171017/RS// | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172013/RS// | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS// | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Integrated and Interdisciplinary Research (IIR or III)/45007/RS// | |
dc.rights | restrictedAccess | |
dc.source | Journal of Molecular Modeling | |
dc.subject | LFER analysis | en |
dc.subject | N,N '-bisarylmalonamide | en |
dc.subject | Chemical shift | en |
dc.subject | DFT calculation | en |
dc.title | Computational and spectroscopic data correlation study of N,N '-bisarylmalonamides (Part II) | en |
dc.type | article | |
dc.rights.license | ARR | |
dc.citation.issue | 9 | |
dc.citation.other | 21(9): - | |
dc.citation.rank | M22 | |
dc.citation.volume | 21 | |
dc.identifier.doi | 10.1007/s00894-015-2777-z | |
dc.identifier.pmid | 26289037 | |
dc.identifier.scopus | 2-s2.0-84939781535 | |
dc.identifier.wos | 000360850900014 | |
dc.type.version | publishedVersion | |