X-ray crystal structure of disazo dyes. Part 1: C.I. Disperse Orange 29

Investigation of ground state tautomeric form of a heterocyclic disazo dye derived from barbituric acid by ab initio Hartree–Fock and density functional theory calculations

“…In the table also includes some corresponding experimental parameters obtained from the X-ray crystal structures of a disazo dye (C.I. Disperse Orange 29) [28], barbituric acid (1,4)-in dioxane solvate [29] and 3, 4 dimethylpyrazole [30] which have some similar chain or ring molecular structure to the heterocyclic barbituric acid dye. As seen there is reasonable agreement between the calculated and experimental geometric parameters.…”

X-ray crystal structure of C.I. Disperse Brown 1

“…1. (5) 736 (1) ÿ1063 (1) 10 766 (5) 23(1) C (6) 791 (1) ÿ1478 (1) 10 295 (6) 27(1) C (7) 674 (1) 310 (1) 9548 (6) 21(1) C (8) 821 (1) 605 (1) 8311 (5) 20(1) C (9) 834 (1) 1022 (1) 8704 (6) 22 (1) C(10) 692 (1) 1167 (1) 10 405 (5) 19 (1) Table 3 Selected bond lengths (Å ), bond angles, and torsion angles ( ) for C.I. Disperse Brown 1…”

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.…”