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.