Comparison of experimental and density functional study on the molecular structure, infrared and Raman spectra and vibrational assignments of 6-chloronicotinic acid

Spectroscopic Characterization of Disulfiram and Nicotinic Acid after Biofield Treatment

“…The C-O (COO -) stretching peak was assigned to IR bend observed at 1186 cm , respectively. The FT-IR data of control nicotinic acid was well supported by the literature data [32,33].…”

Experimental vibrational spectra (Raman, infrared) and DFT calculations on monomeric and dimeric structures of 2‐ and 6‐bromonicotinic acid

“…In the IR spectrum, C-H peaks were observed in the 3042-3104 cm −1 range for nicotinic acid by Koczon et al [5] The wavenumbers 1123, 1226, and 1272 cm −1 are assigned for C-H in-plane bending in IR for 2-BrNA, which are in good agreement with values given in literature. [7,8,25] The peaks seen at 1139, 1258 and 1281 cm −1 are the corresponding aromatic C-H in-plane bending vibrations of 6-BrNA. The aromatic C-H out-of-plane bending vibrations of 2-BrNA are assigned to the bands observed at 832, 965, and 980 cm −1 in the infrared spectrum.…”

“…[5] Sala et al [6] investigated vibrational modes of nicotinic acid by both experimental and theoretical methods. Recently, we have investigated the molecular structure and vibrational wavenumbers of 2-chloronicotinic acid [7] and 6-chloronicotinic acid [8] with IR and Raman spectroscopy and quantum chemical calculations.…”

Mechanism of dicarbonyl(2,4-pentanedionato)iridium(I) decomposition on iron surface and in gas phase: Complex experimental and theoretical study

“…The experimentally measured vibrational frequencies are in a fairly good agreement with the DFT theoretical predictions. The difference between the intensities of some calculated and experimental vibrations appears to be associated with systematic errors caused by a basis set incompleteness, neglect of electron correlation and vibrational anharmonicity [32]. Moreover, the calculations of the spectra have been done for one molecule in the gaseous phase without taking into account intermolecular interactions, whereas the experimental vibrational spectra have been measured for powders.…”