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Computational and spectroscopic data correlation study of N,N '-bisarylmalonamides (Part II)

Authorized Users Only
2015
Authors
Arsovski, Violeta M
Božić, Bojan
Mirkovic, Jelena M
Vitnik, Vesna
Vitnik, Željko
Petrović, Slobodan D.
Ušćumlić, Gordana
Mijin, Dušan
Article (Published version)
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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.
Keywords:
LFER analysis / N,N '-bisarylmalonamide / Chemical shift / DFT calculation
Source:
Journal of Molecular Modeling, 2015, 21, 9
Publisher:
  • 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
[ Google Scholar ]
2
2
URI
https://cer.ihtm.bg.ac.rs/handle/123456789/1719
Collections
  • Radovi istraživača / Researchers' publications
Institution/Community
IHTM
TY  - 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 . .

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