Molecular Structure and Conformational Determination of Cyclotris meta-azo benzene via Spectral and Computational Quantum Chemistry Using DFT-B3LYP Method
The desired compound was synthesized through electrochemical reduction of 1, 3-dinitro benzene under entirely controlled condition on Pb electrode and constant electrical current employing an electrochemical system containing two separated cells. The first time formation of Cyclotris meta-azo benzene was confirmed through elucidation of spectrums obtained such as 1H-NMR, 13C-NMR and 14N-NMR and also elemental analysis of H, N and C. Interestingly CV experiment provided more evidence for azo group generation. Furthermore, five structures were located computationally using B3LYP method and 6-31G and 6-31+G basis sets. Two minima, one TS and two saddle points. Spectral data calculated for structure (2) are in good agreement with experimental data.
Taherpour,H . (2012). Molecular Structure and Conformational Determination of Cyclotris meta-azo benzene via Spectral and Computational Quantum Chemistry Using DFT-B3LYP Method. Applied Chemistry Today, 7(24), 9-18. doi: 10.22075/chem.2017.613
MLA
Taherpour,H . "Molecular Structure and Conformational Determination of Cyclotris meta-azo benzene via Spectral and Computational Quantum Chemistry Using DFT-B3LYP Method", Applied Chemistry Today, 7, 24, 2012, 9-18. doi: 10.22075/chem.2017.613
HARVARD
Taherpour H. (2012). 'Molecular Structure and Conformational Determination of Cyclotris meta-azo benzene via Spectral and Computational Quantum Chemistry Using DFT-B3LYP Method', Applied Chemistry Today, 7(24), pp. 9-18. doi: 10.22075/chem.2017.613
CHICAGO
H Taherpour, "Molecular Structure and Conformational Determination of Cyclotris meta-azo benzene via Spectral and Computational Quantum Chemistry Using DFT-B3LYP Method," Applied Chemistry Today, 7 24 (2012): 9-18, doi: 10.22075/chem.2017.613
VANCOUVER
Taherpour H. Molecular Structure and Conformational Determination of Cyclotris meta-azo benzene via Spectral and Computational Quantum Chemistry Using DFT-B3LYP Method. Applied Chemistry Today. 2012;7(24):9-18 (In Persian). doi: 10.22075/chem.2017.613
