In this study, novel 3-(p-cyanophenyl)-5-(o,m,p-nitrophenyl)-5-phenylformazans (o, m, p-CNF) were synthesized by the coupling reactions of 4-((2-phenylhydrazono)methyl)benzonitrile with (o,m,p)-nitrobenzene diazonium chloride. The molecular structure of (o, m, p-CNF) formazans were characterized by H-1 NMR, FT-IR, UV-Vis and HR-MS techniques. Density functional theory computations were made using the B3LYP functional with the 6-311 + G(d,p) basis set in order to investigate the molecular structure, harmonic vibrational wavenumbers, thermodynamical properties, gauge including atomic orbital H-1 chemical shifts, molecular electrostatic potential, chemical reactivity descriptors and nonlinear optical properties. The electronic absorption spectra of the investigated formazans were estimated using the TDDFT method with the B3LYP and CAMB3LYP functionals and the 6-311+G(d,p) basis set. (C) 2020 Elsevier B.V. All rights reserved.