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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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
Funding / 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
WoS: 000360850900014
Scopus: 2-s2.0-84939781535
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IHTMTY - JOUR AU - Arsovski, Violeta M AU - Božić, Bojan AU - Mirkovic, Jelena M AU - Vitnik, Vesna AU - Vitnik, Željko AU - Petrović, Slobodan D. AU - Ušćumlić, Gordana AU - Mijin, Dušan PY - 2015 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/1719 AB - 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. PB - Springer, New York T2 - Journal of Molecular Modeling T1 - Computational and spectroscopic data correlation study of N,N '-bisarylmalonamides (Part II) VL - 21 IS - 9 DO - 10.1007/s00894-015-2777-z ER -
@article{ author = "Arsovski, Violeta M and Božić, Bojan and Mirkovic, Jelena M and Vitnik, Vesna and Vitnik, Željko and Petrović, Slobodan D. and Ušćumlić, Gordana and Mijin, Dušan", year = "2015", 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.", publisher = "Springer, New York", journal = "Journal of Molecular Modeling", title = "Computational and spectroscopic data correlation study of N,N '-bisarylmalonamides (Part II)", volume = "21", number = "9", doi = "10.1007/s00894-015-2777-z" }
Arsovski, V. M., Božić, B., Mirkovic, J. M., Vitnik, V., Vitnik, Ž., Petrović, S. D., Ušćumlić, G.,& Mijin, D.. (2015). Computational and spectroscopic data correlation study of N,N '-bisarylmalonamides (Part II). in Journal of Molecular Modeling Springer, New York., 21(9). https://doi.org/10.1007/s00894-015-2777-z
Arsovski VM, Božić B, Mirkovic JM, Vitnik V, Vitnik Ž, Petrović SD, Ušćumlić G, Mijin D. Computational and spectroscopic data correlation study of N,N '-bisarylmalonamides (Part II). in Journal of Molecular Modeling. 2015;21(9). doi:10.1007/s00894-015-2777-z .
Arsovski, Violeta M, Božić, Bojan, Mirkovic, Jelena M, Vitnik, Vesna, Vitnik, Željko, Petrović, Slobodan D., Ušćumlić, Gordana, Mijin, Dušan, "Computational and spectroscopic data correlation study of N,N '-bisarylmalonamides (Part II)" in Journal of Molecular Modeling, 21, no. 9 (2015), https://doi.org/10.1007/s00894-015-2777-z . .