Computational and spectroscopic data correlation study of N,N '-bisarylmalonamides (Part II)
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2015
Authors
Arsovski, Violeta MBožić, Bojan

Mirkovic, Jelena M
Vitnik, Vesna

Vitnik, Željko

Petrović, Slobodan D.
Ušćumlić, Gordana

Mijin, Dušan

Article (Published version)

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Show full item recordAbstract
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.
Keywords:
LFER analysis / N,N '-bisarylmalonamide / Chemical shift / DFT calculationSource:
Journal of Molecular Modeling, 2015, 21, 9Publisher:
- Springer, New York
Projects:
- Study of the Synthesis, Structure and Activity of Natural and Synthetic Organic Compounds (RS-172013)
- Rational design and synthesis of biologically active and coordination compounds and functional materials, relevant for (bio)nanotechnology (RS-172035)
- Zero- to Three-Dimensional Nanostructures for Application in Electronics and Renewable Energy Sources: Synthesis, Characterization and Processing (RS-45007)
- Modeling and Numerical Simulations of Complex Many-Body Systems (RS-171017)
DOI: 10.1007/s00894-015-2777-z
ISSN: 1610-2940
PubMed: 26289037