Add time:07/11/2019         Source:sciencedirect.com

The fomazan compounds 3-(p-isopropylphenyl)-5-(o,m,p-nitrophenyl)-5-phenylformazans (1–3) have been synthesized and characterized by FTIR, UV–Vis and 1H NMR spectroscopic techniques and elemental analysis. Quantum chemical calculations of the molecular structures, vibrational frequencies, gauge including atomic orbital 1H chemical shift values were carried out using the density functional B3LYP method with the 6-311 + G(d,p) basis set. The TD-DFT calculations were carried out using the B3LYP, CAM-B3LYP and PBE1PBE functionals with the 6-311 + G(d,p) basis set to determine the maximum absorbtion wavelength of the UV–Vis spectra for (1–3). The non-linear optical properties are addressed theoretically. Besides, DFT calculations of the molecular electrostatic potential, the natural bond orbital and thermodynamic properties of (1–3) were carried out at the B3LYP/6–311 + G(d,p) level of theory.

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