Experimental and theoretical studies on IR, Raman, and UV–Vis spectra of quinoline-7-carboxaldehyde

Synthesis, structural, spectral (FT-IR, FT-Ra, and UV–Vis), thermal, and density functional studies on p-methylaniline complexes of Mn(II), Co(II), and Ni(II) bromides

“…The υ(M-Br) stretching vibrations appear at 255 cm -1 (strong IR) for the Mn complex, at 217 cm -1 (weak IR) / 213 cm -1 (strong Raman) and at 208 cm -1 (strong IR ) / 211 cm -1 (very strong Raman) for the Co complex, and at 136 cm -1 (medium Raman) for the Ni complex.Since the coordination occurs via amino group, υCH (ring) and υCH 3 vibrations are not affected much from the complex formation. In agreement with literature values[49][50][51][52][53][54][55][56], the υCH (ring) stretching vibrations of the present complexes appear between 3008 and 3124 cm -1 while υCH 3 antisymmetric and symmetric vibrations appear in the ranges of 2920-2855 cm -1 and 2730-2720 cm -1 , respectively.…”

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.…”

Vibrational assignments, spectroscopic investigation (FT-IR and FT-Raman), NBO, MEP, HOMO‒LUMO analysis and intermolecular hydrogen bonding interactions of 7-fluoroisatin, 7-bromoisatin and 1-methylisatin ‒ A comparative study

“…Potential increases in the order of red < orange < yellow < green < blue, where blue indicates the strongest attraction; red indicates strongest repulsion; and green indicates neutral electrostatic potential region [125,126]. The MEP and electrostatic potential contour maps of the 1-methylisatin, 7-fluoroisatin and 7-bromoisatin structures are given in Fig.…”