Crystal structure of 10-chloro-3,3,3′,3′-tetramethyl-1,1′-diethylindodicarbocyanine

Theoretical and spectroscopic studies of lanthanum (III) complex of 5-aminoorotic acid

“…The calculated C-O bond distances of the carboxylate groups from the complex are similar with those of the free ligand (around 132.5 pm) (Tables 1 and 2), value which could confirm that they are involved in hydrogen bonds formation [71,86,89,90]. Moreover, a p-electron delocalization between the lanthanum ion and the carboxylate groups, which take part in La(III)-HAOA binding formation [48,54,55,[72][73][74], should be possible. Because of the carboxylate groups presence, the HAOA works as a p-acceptor ligand [75,83].…”

“…We discuss the geometry optimization of La(III) complex of HAOA in terms of the nature Dihedral angles The calculated N-C bond lengths of the La(III) complex of HAOA belonging to the pyrimidine ring from all three ligands (Table 2) have for each of the ligands the same values (Table 2), which vary between the single N-C bond These calculated values suggest an extended p delocalization over the pyrimidine ring [47,48,[72][73][74]. All the calculated bond distances of pyrimidine rings have values situated between these of a normal single and double bonds ( Table 2) and are in good concordance with previous reported studies .…”

Vibrational spectra and computational study of 3-amino-2-phenyl quinazolin-4(3H)-one

“…). Therefore, the calculated data suggest an extended p-electron delocalization over the quinazoline moiety [95], which is responsible for the nonlinearity of the molecule. We conclude that the title compound is an attractive object for future studies of non-linear optical properties.…”

Vibrational characterization of E102 food additive by Raman and surface‐enhanced Raman spectroscopy and theoretical studies

“…46 Therefore, the calculated data suggest extended -electron delocalization over the pyrazole system. 47,48 X-ray studies on diazo dyes 49 have shown that the sodium sulfonate groups lie on opposite sides of the conjugated azo linkages. In our study, this is revealed by the C10-N9-N8 (113.6°), C11-C10-N9 (123.5°) and C15-C10-N9 (117°) calculated angles, the difference between the C10-N9 and N8-C4 bonds being a 180°rotation.…”