RESUMO
BACKGROUND: In this study, the antioxidant property of new synthesized azomethins has been investigated as theoretical and experimental. METHODS AND RESULTS: Density functional theory (DFT) was employed to investigate the Bond Dissociation Enthalpy (BDE), Mulliken Charges, NBO analysis, Ionization Potential (IP), Electron Affinities (EA), HOMO and LUMO energies, Hardness (η), Softness (S), Electronegativity (µ), Electrophilic Index (ω), Electron Donating Power (ω-), Electron Accepting Power (ω+) and Energy Gap (Eg) in order to deduce scavenging action of the two new synthesized azomethines (FD-1 and FD-2). Spin density calculations and NBO analysis were also carried out to understand the antioxidant activity mechanism. Comparison of BDE of FD-1 and FD-2 indicate the weal antioxidant potential of these structures. CONCLUSION: FD-1 and FD-2 have very high antioxidant potential due to the planarity and formation of intramolecular hydrogen bonds.
Assuntos
Antioxidantes/química , Antioxidantes/farmacologia , Compostos Azo/química , Compostos Azo/farmacocinética , Tiossemicarbazonas/química , Tiossemicarbazonas/farmacocinética , Algoritmos , Antibacterianos/síntese química , Antibacterianos/química , Antibacterianos/farmacologia , Antioxidantes/síntese química , Compostos Azo/síntese química , Fenômenos Químicos , Técnicas de Química Sintética , Modelos Moleculares , Modelos Teóricos , Tiossemicarbazonas/síntese químicaRESUMO
In the present work, the quantum theoretical calculations of the molecular structures of the three newly synthesized azomethine dyes: have been predicted using Density Functional Theory (DFT) in solvent dimethylformamide (DMF). The geometries of the azomethine dyes were optimized using the PBE1PBE/6-31+G level of the theory. In addition, the electronic spectra of these compounds in solvent DMF were carried out using the TDPBE1PBE, TDPBEPBE, TDB3LYP methods with 6-31G, 6-31+G, 6-31+G*, 6-31++G* basis sets. After quantum-chemical calculations three new azomethine dyes for optoelectronic applications were synthesized. Based on polyvinyl alcohol (PVA) and the new synthesized azomethine dyes polarizing films for UV/Vis regions of the spectrum were developed. The main optical parameters of polarizing PVA-films (Transmittance and Polarization Efficiency) have been measured and discussed. Anisotropy of electrical and thermal conductivity of the PVA-films has been investigated.