Semnan University Press Applied Chemistry Today 2981-2437 7 24 2012 09 22 Molecular Structure and Conformational Determination of Cyclotris meta-azo benzene via Spectral and Computational Quantum Chemistry Using DFT-B3LYP Method Molecular Structure and Conformational Determination of Cyclotris meta-azo benzene via Spectral and Computational Quantum Chemistry Using DFT-B3LYP Method 9 18 613 10.22075/chem.2017.613 FA Hossein Taherpour Journal Article 2017 01 15 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. 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. https://chemistry.semnan.ac.ir/article_613_f5d49bc3e661d41f8b3032934a3ed73a.pdf