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

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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
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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URI
http://cer.ihtm.bg.ac.rs/handle/123456789/1719
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IHTM

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