Molecular Structure, Spectroscopic and Density Functional Studies on 2-{[(5-nitrothiophen-2-yl)methylidene]amino}phenol

Abstract

The characterization of 2-{[(5-nitrothiophen-2-yl)methylidene]amino}phenol Schiff base was performed by FTIR and UV–vis spectroscopic techniques. Theoretical computations of the molecular structure and frequencies of vibrations were conducted with the density functional method (B3LYP) and basis set of 6-311++G(d,p). TD-DFT computations were performed with functionals of CAM-B3LYP and B3LYP along with basis set of 6-311++G(d,p) for the maximum absorption wavelength determinationin UV–vis spectra for the aforementioned molecule. First hyperpolarizability, total dipole moment and polarizability values of the compound have been computed. Furthermore, frontier orbitals, molecular electrostatic potential and natural bond orbitals were investigated with DFT computations. © 2019 Elsevier GmbH