Spectroscopic and quantum mechanical investigation of N,N '-bisarylmalonamides: solvent and structural effects
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2014
Authors
Arsovski, Violeta MBožić, Bojan
Mirkovic, Jelena M
Vitnik, Vesna
Vitnik, Željko
Fabian, Walter M F
Petrović, Slobodan D.
Mijin, Dušan
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 calculationSource:
Journal of Molecular Modeling, 2014, 20, 8Publisher:
- Springer, New York
Funding / projects:
- Study of the Synthesis, Structure and Activity of Natural and Synthetic Organic Compounds (RS-MESTD-Basic Research (BR or ON)-172013)
- Rational design and synthesis of biologically active and coordination compounds and functional materials, relevant for (bio)nanotechnology (RS-MESTD-Basic Research (BR or ON)-172035)
- Zero- to Three-Dimensional Nanostructures for Application in Electronics and Renewable Energy Sources: Synthesis, Characterization and Processing (RS-MESTD-Integrated and Interdisciplinary Research (IIR or III)-45007)
DOI: 10.1007/s00894-014-2384-4
ISSN: 1610-2940
PubMed: 25116150
WoS: 000340869400016
Scopus: 2-s2.0-84956914756
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IHTMTY - JOUR AU - Arsovski, Violeta M AU - Božić, Bojan AU - Mirkovic, Jelena M AU - Vitnik, Vesna AU - Vitnik, Željko AU - Fabian, Walter M F AU - Petrović, Slobodan D. AU - Mijin, Dušan PY - 2014 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/1545 AB - 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. PB - Springer, New York T2 - Journal of Molecular Modeling T1 - Spectroscopic and quantum mechanical investigation of N,N '-bisarylmalonamides: solvent and structural effects VL - 20 IS - 8 DO - 10.1007/s00894-014-2384-4 ER -
@article{ author = "Arsovski, Violeta M and Božić, Bojan and Mirkovic, Jelena M and Vitnik, Vesna and Vitnik, Željko and Fabian, Walter M F and Petrović, Slobodan D. and Mijin, Dušan", year = "2014", abstract = "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.", publisher = "Springer, New York", journal = "Journal of Molecular Modeling", title = "Spectroscopic and quantum mechanical investigation of N,N '-bisarylmalonamides: solvent and structural effects", volume = "20", number = "8", doi = "10.1007/s00894-014-2384-4" }
Arsovski, V. M., Božić, B., Mirkovic, J. M., Vitnik, V., Vitnik, Ž., Fabian, W. M. F., Petrović, S. D.,& Mijin, D.. (2014). Spectroscopic and quantum mechanical investigation of N,N '-bisarylmalonamides: solvent and structural effects. in Journal of Molecular Modeling Springer, New York., 20(8). https://doi.org/10.1007/s00894-014-2384-4
Arsovski VM, Božić B, Mirkovic JM, Vitnik V, Vitnik Ž, Fabian WMF, Petrović SD, Mijin D. Spectroscopic and quantum mechanical investigation of N,N '-bisarylmalonamides: solvent and structural effects. in Journal of Molecular Modeling. 2014;20(8). doi:10.1007/s00894-014-2384-4 .
Arsovski, Violeta M, Božić, Bojan, Mirkovic, Jelena M, Vitnik, Vesna, Vitnik, Željko, Fabian, Walter M F, Petrović, Slobodan D., Mijin, Dušan, "Spectroscopic and quantum mechanical investigation of N,N '-bisarylmalonamides: solvent and structural effects" in Journal of Molecular Modeling, 20, no. 8 (2014), https://doi.org/10.1007/s00894-014-2384-4 . .