M. Toy, H. Tanak, H. Şenöz
Feb 1, 2015
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Dyes and Pigments
Abstract
Abstract 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 1 H NMR spectroscopic techniques and elemental analysis. Quantum chemical calculations of the molecular structures, vibrational frequencies, gauge including atomic orbital 1 H 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.