Synthesis, spectroscopic characterization and density functional studies of a bis-benzimidazole derivative and of its complexes with palladium(II) halides

Combined experimental and quantum chemical studies on spectroscopic (FT-IR, FT-Raman, UV–Vis, and NMR) and structural characteristics of quinoline-5-carboxaldehyde

“…The frequency of the ring C=N ring stretching of Q5C that appears at 1314 cm -1 (IR), 1317 cm -1 is also consistent with literature values [56,58,66].…”

“…The ring C-N stretching of Q5C is at 1367 cm -1 in both IR and Raman spectra as expected [65][66][67]. The frequency of the ring C=N ring stretching of Q5C that appears at 1314 cm -1 (IR), 1317 cm -1 is also consistent with literature values [56,58,66].…”

X-ray, tautomeric preference, vibrational spectra, and density functional studies on benzoxazole and benzoxazoline derivatives

“…The smallness of these deviations and closeness of R 2 to unity indicate high correlation between the experimental and calculated frequencies. The presently derived two scaling factors are already very similar to the previously obtained factors at the same computational level [26][27][28][29]. Therefore, we applied them to the computed vibrational frequencies of all compounds considered in this study.…”

“…1) to assess the substitutional effects on the structure and vibrational spectra. We calculated gas-phase geometries and vibrational spectra of bis(BO-NS)Me, BO-NSH, BO-NHS, BO-NSMe, and BO-NMeS with density functional theory (DFT) using B3LYP hybrid functional, which has been already proved to be very effective for vibrational studies of analogous compounds by using at least double-z Pople basis sets [23][24][25][26][27][28][29][30][31]. The computed vibrational frequencies, and IR/Raman intensities were used to simulate the vibrational spectra and to identify normal modes in the experimental vibrational spectra.…”

Cu(II) and Pd(II) complexes of water soluble O-carboxymethyl chitosan Schiff bases: Synthesis, characterization

“…To verify the square planar geometry, the molar conductivity of the complexes was measured as [OCMCS-5a-PdCl]Cl: 56 −1 cm 2 mol −1 and [OCMCS-6a-PdCl]Cl: 62 −1 cm 2 mol −1 . These values indicated that the complexes were in the nature of a 1:1 electrolyte [53,54].…”