Please use this identifier to cite or link to this item:
https://biore.bio.bg.ac.rs/handle/123456789/828
Title: | Computational and spectroscopic data correlation study of N,N'-bisarylmalonamides (Part II) |
Authors: | Arsovski, Violeta M. Božić, Bojan Mirković, Jelena M. Vitnik, Vesna D. Vitnik, Željko J. Petrović, Slobodan D. Ušćumlić, Gordana S. Mijin, Dušan |
Keywords: | Chemical shift;DFT calculation;LFER analysis;N,N'-bisarylmalonamide |
Issue Date: | 22-Sep-2015 |
Rank: | M21 |
Journal: | Journal of Molecular Modeling |
Volume: | 21 |
Issue: | 9 |
Start page: | 239 |
Abstract: | © 2015, Springer-Verlag Berlin Heidelberg. 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-B3LY... |
URI: | https://biore.bio.bg.ac.rs/handle/123456789/828 |
ISSN: | 1610-2940 |
DOI: | 10.1007/s00894-015-2777-z |
Appears in Collections: | Journal Article |
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20 Computational and spectroscopic data correlation study.pdf | 1.31 MB | Adobe PDF | Request a copy |
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