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Azo-dyes as an aromatic molecular structure compound are generally resistant to light, biodegradation, temperature, ozonation and oxidation.
Existing model libraries of ProcessBuilder were adapted to employ the Variable Molecular Structure Compound feature (VMSC) of gSAFT during process optimization.
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Figure 2 showed the molecular structure of compound 4. Compound 4 crystalized in orthorhombic crystal system, space group Pna21.
The molecular structure of compound 8j (Figure 3) is stabilized by two O H · · · N intramolecular hydrogen bonds.
Figures of the four molecules with specific atom numbering are given in the ESI. Figure 3 The molecular structure of compound IIIb, showing the atom numbering scheme.
In the molecular structure of compound 6n, acyl group is planar with amide group and the torsional angles of O1-C8-N1-H1 O1-C8-N1-H1 O1-C8-N1-H1 O1-C8-N1-H1.06o.
The molecular structure of compound 4 is well-correlated with its efficiencies, which (32.7 and 21.1 cd/A for green and blue devices, respectively) were the best among the four materials.
The molecular structure of compound 7 was determined by single-crystal X-ray diffraction.
The molecular structure of compound 3 e was confirmed by X-ray diffraction analysis of single crystals obtained by slow evaporation of a solution in pentane.
Various kinds of molecular descriptors were calculated to represent the molecular structure of compounds.
Molecular structure of compounds 2 and 4 was authenticated unambiguously by X-ray crystallography and DFT studies.
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