Molecular structure of 4-benzoyl-3-ethylcarboxylate 1-(4-methoxyphenyl)-5-phenyl-1H-pyrazole: A combined experimental and theoretical study

Structure of 5-benzoyl-4-phenyl-2-chloropyrimidine studied by X-ray diffraction, DFT calculations, NMR and FT-IR spectra

“…The mC@O stretching vibration is characterized by a strong peak appearing at 1661 cm À1 in FT-IR spectrum, while the theoretically calculated values of 1683 cm À1 and 1670 cm À1 for same levels, respectively. The mC@O stretching mode in benzoyl moiety is shown good agreement with the literature values of 1681 cm À1 [37] and 1657 cm À1 [38].…”

Electrode surface embedded manganese(iii)–pincer complexes: efficient electrocatalysts for the oxygen evolution reaction

“…The characteristic bands at 1548 cm −1 ( ν CC ), 1152 cm −1 ( ν C—N ) and 3002 cm −1 ( ν CH3 ) indicate the presence of the pincer ligand (L). 27 Additionally bands at 1388 cm −1 (symmetric stretching, ν COO ), 882 cm −1 (in-plane scissoring, δ COO ), 28 and 1548 cm −1 ( ν CN,CC ring) 29 indicate that the ‘cbpy’ molecules adsorbed on the gold electrode surface. A relatively weak SERS signal at 253 cm −1 is assigned as ν Au–O stretch and supports that the complex is properly adsorbed on the gold electrode surface through the Au–O bond.…”

Synthesis and investigation of the properties of novel azocalix[4]arenes

“…They can also make the band assignments as well as the understanding of the relationship between the observed spectral features and the molecular structure [20]. HF and DFT methods based on quantum mechanics are widely used to determine the molecular structure, thermodynamic properties, frontier molecular orbitals, molecular electrostatic potential, non-linear optical properties, fundamental vibrational modes and NMR spectra for small and large sized chemical molecules at low computational cost [21][22][23][24][25][26][27][28][29][30][31][32]. In our previous studies [11,33,34], we have also used these methods to investigate structural, vibrational and NMR properties of the calix [4]arenes, azocalix [4]arenes and dithiophosphonates.…”