Computational Study On Hydrogen Bonded Complexes Formed By Anthyridone And 26-diaminopyridine-35-dialdehyde And Their Derivatives

Computational study was performed on a hydrogen bonded complex formed by antyridone and 2,6-diaminopyridine-3,5-dialdehyde. Six other complexes were designed based on the structure of the complex by changing the R- group of monomer A in to C6H5, p-toluene, p-phenol, OH and OCH3, the X group of monomer B in to chlorine. The binding energies of the complexes were calculated based on their optimized geometry using DFT/B3LYP at 6-31 G level. The electronic spectra for the complexes were calculated with ZINDO and IR spectra of the monomers and complex 1 were computed using DFT/B3LYP at 6-31 G level. It was indicated that all complexes could be formed, via hydrogen bonds. Complexes 2 - 4 were hindered due to steric effect. Electron donating nature was the stability factor. The first absorptions in the electronic spectra of the complexes were red shifted compared with those of the monomers. The stretching vibrations of the N – H bonds were increased with the formation of the hydrogen bond. Key Words: antyridone, 2,6-diaminopyridine-3,5-dialdehyde, DFT and hydrogen bond

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