Abstract
Geometry and spectral properties of the complex anion [V4O8 ((R, R)-tart) 2] 4 - were theoretically investigated by quantum-chemical calculations in gas phase or by using PCM model. Geometry optimization was done by us using the functionals BP86, B3LYP as well as by functional class M06. The best match with experimental data was given by M06 functionals. In the optimal geometry we assigned to individual relation a type of vibration active in infrared spectra. Wave numbers calculated by BP86 method are in a very good agreement with experiment, unlike the M06 functionals. For anion in the experimental geometry, we determined an area of maximum absorption (UV-VIS spectra) by calculating excitation energies. The calculated values of the absorption maxima are in a very good agreement with experiment and they successfully explain the celerity of the complex. For geometry optimized by BP86 functional in a gas phase as well as including the solvent we calculated NMR chemical shifts by B3LYP and B3PW91 functionals. The best results with respect to the experiment were given by the method B3PW91 for optimized geometry in a gas phase. (authors)
Oreskova, G;
Simunek, J;
Noga, J
[1]
- Univerzita Komenskeho v Bratislave, Prirodovedecka fakulta, Katedra anorganickej chemie, 84215 Bratislava (Slovakia)
Citation Formats
Oreskova, G, Simunek, J, and Noga, J.
Dual-and quad-core tartarato-complexes of vanadium(V): quantum-chemical calculations of structural and spectroscopic parameters; Dvojjadrove a stvorjadrove tartaratokomplexy vanadu(V): kvantovochemicke vypocty strukturnych a spektroskopickych parametrov.
Slovakia: N. p.,
2012.
Web.
Oreskova, G, Simunek, J, & Noga, J.
Dual-and quad-core tartarato-complexes of vanadium(V): quantum-chemical calculations of structural and spectroscopic parameters; Dvojjadrove a stvorjadrove tartaratokomplexy vanadu(V): kvantovochemicke vypocty strukturnych a spektroskopickych parametrov.
Slovakia.
Oreskova, G, Simunek, J, and Noga, J.
2012.
"Dual-and quad-core tartarato-complexes of vanadium(V): quantum-chemical calculations of structural and spectroscopic parameters; Dvojjadrove a stvorjadrove tartaratokomplexy vanadu(V): kvantovochemicke vypocty strukturnych a spektroskopickych parametrov."
Slovakia.
@misc{etde_22012461,
title = {Dual-and quad-core tartarato-complexes of vanadium(V): quantum-chemical calculations of structural and spectroscopic parameters; Dvojjadrove a stvorjadrove tartaratokomplexy vanadu(V): kvantovochemicke vypocty strukturnych a spektroskopickych parametrov}
author = {Oreskova, G, Simunek, J, and Noga, J}
abstractNote = {Geometry and spectral properties of the complex anion [V4O8 ((R, R)-tart) 2] 4 - were theoretically investigated by quantum-chemical calculations in gas phase or by using PCM model. Geometry optimization was done by us using the functionals BP86, B3LYP as well as by functional class M06. The best match with experimental data was given by M06 functionals. In the optimal geometry we assigned to individual relation a type of vibration active in infrared spectra. Wave numbers calculated by BP86 method are in a very good agreement with experiment, unlike the M06 functionals. For anion in the experimental geometry, we determined an area of maximum absorption (UV-VIS spectra) by calculating excitation energies. The calculated values of the absorption maxima are in a very good agreement with experiment and they successfully explain the celerity of the complex. For geometry optimized by BP86 functional in a gas phase as well as including the solvent we calculated NMR chemical shifts by B3LYP and B3PW91 functionals. The best results with respect to the experiment were given by the method B3PW91 for optimized geometry in a gas phase. (authors)}
place = {Slovakia}
year = {2012}
month = {Apr}
}
title = {Dual-and quad-core tartarato-complexes of vanadium(V): quantum-chemical calculations of structural and spectroscopic parameters; Dvojjadrove a stvorjadrove tartaratokomplexy vanadu(V): kvantovochemicke vypocty strukturnych a spektroskopickych parametrov}
author = {Oreskova, G, Simunek, J, and Noga, J}
abstractNote = {Geometry and spectral properties of the complex anion [V4O8 ((R, R)-tart) 2] 4 - were theoretically investigated by quantum-chemical calculations in gas phase or by using PCM model. Geometry optimization was done by us using the functionals BP86, B3LYP as well as by functional class M06. The best match with experimental data was given by M06 functionals. In the optimal geometry we assigned to individual relation a type of vibration active in infrared spectra. Wave numbers calculated by BP86 method are in a very good agreement with experiment, unlike the M06 functionals. For anion in the experimental geometry, we determined an area of maximum absorption (UV-VIS spectra) by calculating excitation energies. The calculated values of the absorption maxima are in a very good agreement with experiment and they successfully explain the celerity of the complex. For geometry optimized by BP86 functional in a gas phase as well as including the solvent we calculated NMR chemical shifts by B3LYP and B3PW91 functionals. The best results with respect to the experiment were given by the method B3PW91 for optimized geometry in a gas phase. (authors)}
place = {Slovakia}
year = {2012}
month = {Apr}
}