Quantum chemical simulations of solvent influence on UV–vis spectra and orbital shapes of azoderivatives of diphenylpropane-1,3-dione

Synthesis, Structural Characterization and Biological Activity of Novel Cyclohexane-1,3-dione Ligands and Their Metal Complexes

“…In L 1 and L 2 the characteristic hydrazone group >CONH- peaks indicate that the ligand exists in the keto form in the solid state. This NH band shifted upon complexation of the ligand with metals due to coordination of the hydrazone proton in [Cu 2 (L 2 )(OAc) 4 ]∙2H 2 O∙2DMF and all of the Zn(II) complexes [12,13].…”

Resonance‐Assisted Hydrogen Bonding as a Driving Force in Synthesis and a Synthon in the Design of Materials

“…[55,56,87,112,119,215,216] The formation of geometrical isomersa nd tautomers is connected with various possible combinationso fh ydrogen bonds. [55,56,87,112,119,215,216] The formation of geometrical isomersa nd tautomers is connected with various possible combinationso fh ydrogen bonds.…”

“…Arylhydrazones of active methylene compounds (AHAMC) derived from symmetric active methylene compounds, such as pentane‐2,4‐dione, 1,3‐diphenylpropane‐1,3‐dione or pyrimidine‐2,4,6(1 H,3 H,5 H )‐trione, exist in solution and in solid state as the hydrazone Z ‐isomer supported by a strong RAHB system, whereas AHAMCs derived from unsymmetric active methylene compounds, such as 1‐phenylbutane‐1,3‐dione, methyl 3‐oxobutanoate, or 3‐oxobutanenitrile, can exist as a mixture of both E ‐ and Z ‐hydrazone forms (Scheme ) . The formation of geometrical isomers and tautomers is connected with various possible combinations of hydrogen bonds.…”

“… Possible isomeric/tautomeric equilibria in arylhydrazones of β‐diketones (R 1 more electron‐donating group than R 2 ) …”

Crystal structure and Hirshfeld surface analysis of ethane-1,2-diaminium 3-[2-(1,3-dioxo-1,3-diphenylpropan-2-ylidene)hydrazinyl]-5-nitro-2-oxidobenzenesulfonate dihydrate

“…and its characterization by elemental analysis, 1 H/ 13 C NMR and IR was reported in Kuznik et al (2011). 469 mg (1 mmol) of H 3 L was dissolved in 30 ml of methanol and 0.06 ml (1 mmol) of ethylenediamine was added, with stirring for 5 min at room temperature (rt).…”