Vibrational and electronic spectra of N-aryl ring substituted (Z)-N-(4-amino-5-(4-chlorophenyl)-3-phenylthiazol-2(3H)-ylidene)benzamide compounds

• Published in: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Vol. 140; pp. 575 - 584
• Main Authors: Rao, Y.B. Shankar, Mohan, S. Ram, Veeraiah, V.
• Format: Journal Article
• Language: English
• Published: England Elsevier B.V 05.04.2015
• Subjects: Amination; Benzamides - chemistry; Density functional theory and band gap; Electrochemical analysis; Electronic spectrum; Halogenation; Models, Molecular; Quantum Theory; Spectroscopy, Fourier Transform Infrared; Spectrum Analysis, Raman; Thermodynamics; Thiazoles - chemistry; Vibrational analysis; Electrochemical analysis; Electronic spectrum; Vibrational analysis; Density functional theory and band gap
• ISSN: 1386-1425; 1873-3557
• DOI: 10.1016/j.saa.2014.12.089

Joint experimental and theoretical study of vibrational and electronic spectra of N-aryl ring substituted (Z)-N-(4-amino-5-(4-chlorophenyl)-3-phenylthiazol-2(3H)-ylidene) benzamides have been carried out. The results obtained in this study are useful for studying its other derivatives. [Display omitted] •Vibrational and electronic spectra of three thiazole compounds.•Investigated the effect of substitution on the N-aryl ring.•TDDFT investigation of substituent effect on the electronic properties. In the present paper the vibrational, electronic and nonlinear optical properties of three N-aryl ring substituted (Z)-N-(4-amino-5-(4-chlorophenyl)-3-phenylthiazol-2(3H)-ylidene)benzamide compounds have been investigated by UV–vis, FT-IR and FT-Raman spectroscopic measurements. The electrochemical properties of the compounds were measured by cyclic voltammetry. Density functional theory calculations with B3LYP/6-31+G(d,p) basis set was used to determine the ground state molecular geometries (bond lengths and bond angles), harmonic vibrational frequencies, infrared intensities and Raman activities of title compounds. Potential energy distributions (PEDs) and normal modes, for the spectral data computed at B3LYP/6-31+G(d,p) level, have also been obtained from force-field calculations. A comparison of the theoretical spectra and experimental FT-IR and FT-Raman spectra of the title molecule has been made and full vibrational assignments of the observed spectra have been proposed. The substituent effect on the electronic properties of the title compounds were investigated by time-dependent density functional theory calculations.