Spectroscopic and quantum mechanical investigation of N,N '-bisarylmalonamides: solvent and structural effects
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AuthorsArsovski, Violeta M
Mirkovic, Jelena M
Fabian, Walter M F
Petrović, Slobodan D.
Article (Published version)
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The UV absorption spectra of ten N,N'-bisarylmalonamides have been recorded in the range 200-400 nm in a set of selected solvents. The solute-solvent interactions have been analyzed on the basis of the linear solvation energy relationship (LSER) concept proposed by Kamlet and Taft. The effects of substituents on the absorption spectra have been interpreted by correlating absorption frequencies with Hammett substituent constants. Furthermore, the experimental findings have been interpreted using the DFT CAM-B3LYP/6-311+G(d,p) method. Electronic energies have been calculated using the same method in combination with the implicit solvation model (conductor-like polarizable continuum model, CPCM) as well as with the explicit addition of two molecules of solvent.
Keywords:LFER and LSER model / N,N '-bisarylmalonamide / Solvent and substituent effect / DFT calculation
Source:Journal of Molecular Modeling, 2014, 20, 8
- Springer, New York
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