The optimized molecular structure, vibrational wavenumbers, corresponding vibrational assignments of
5-ethylsulphonyl-2-(p-aminophenyl)benzoxazole have been investigated experimentally and theoretically
based on density functional theory. Synthesis and antibacterial and antimicrobial activities of the
title compound were reported. The FT-IR and FT-Raman spectra were recorded in solid phase and the
experimental bands were assigned and characterized on the basis of potential energy distribution. The
Vibrational characteristics of the anticonvulsant agent, (2E)-2-[3-(1H-imidazol-1-yl)-1-
phenylpropylidene]hydrazinecarboxamide ((2E)-IPHC) have been investigated. The computational data
are obtained by adopting ab initio Hartree-Fock (HF) and DFT/B3LYP/6-31 þ G(d,p) methods. The most
stable conformer is identified by a potential energy scan. The optimized geometrical parameters indicated
that the overall symmetry of the most stable conformer is CS. Atoms in molecules (AIM) analysis is
The molecular structural parameters and vibrational frequencies of 5-chloro-N-(3-nitrophenyl)pyrazine-
2-carboxamide have been obtained using density functional theory technique in the B3LYP approximation
and CC-pVDZ (5D, 7F) basis set. Detailed vibrational assignments of observed FT-IR and FT-Raman
bands have been proposed on the basis of potential energy distribution and most of the modes have
wavenumbers in the expected range. In the present case, the NH stretching mode is a doublet in the IR
In this work, the vibrational spectral analysis was carried out using FT-IR and FT-Raman spectroscopy of
(2E)-1-(4-Chlorophenyl)-3-[4-(propan-2-yl)phenyl]prop-2-en-1-one. The computations were performed
at DFT level of theory to get the optimizedgeometry and vibrational wave numbers of the normal modes
of the title compound using Gaussian09 software. The complete vibrational assignments of wave
numbers were made on the basis of potential energy distribution. The calculated HOMO and LUMO
In this study, vibrational spectral analysis of the title compound was carried out using FT-IR and
FT-Raman spectroscopy in the range of 500−4000 cm−1. The vibrational analysis was aided by an electronic
structure calculation based on the B3LYP/6-311++G(d,p) basis set. The molecular equilibrium geometries,
IR and Raman intensities and harmonic vibrational frequencies were computed. The assignments
were based on the experimental IR and Raman spectra, and a complete assignment of the observed
The effect of the two compounds 2,4-dihydrazino-6-morpholino-1,3,5-Triaizne (DHMT) and 2,4- dihydrazino-6-piperdino-1,3,5-triaizne (DHPT) for corrosion inhibition of steel in hydrochloric acid solution was investigated using electrochemical techniques. DHMT and DHPT were prepared from cyanuric chloride and completely characterized by IR, 1H NMR, 13C NMR, and elemental analysis. The electrochemical results indicated good protection performance of the both tested materials towards the corrosion of steel in the chloride-containing environment.
