شماره ركورد كنفرانس :
3835
عنوان مقاله :
Quantum Chemical Modeling, Synthesis, Spectroscopic (Polarization, UV/Vis, Excited State, FT-IR) Investigations and Anisotropy (Thermal and Electrical Conductivity) of New Azomethine Derivative in PVA matrix
پديدآورندگان :
Khaleghian Mehrnoosh aYoung Researchers and Elite Club, Islamshahr Branch, Islamic Azad University, Islamshahr, Iran, , Shahabb Siyamak bInstitute of Physical Organic Chemistry, National Academy of Sciences of Belarus,13 Surganov Str., Minsk 220072 , Sheikhid Masoome dYoung Researchers and Elite Club, Gorgan Branch, Islamic Azad University, Gorgan, Iran,
كليدواژه :
Azomethine dye , DFT , UV , Vis spectrum , Polarizing film , Anisotropy of Thermal and Electrical conductivity
عنوان كنفرانس :
اولين كنفرانس بين المللي مديريت، نوآوري و توليد ملي
چكيده فارسي :
In the present work, the molecular structure of new azomethine dye: (E)-N-((E)-3-(4-methoxyphenyl)allylidene)-4-((E)-phenyldiazenyl)aniline (PA-101) has been predicted and investigated using Density Functional Theory (DFT) in dimethylformamide (DMF). The geometries of the azomethine dye was optimized by B3LYP/6-31+G* method. The electronic spectrum of this azomethine dye in DMF solvent was carried out by Time-Dependent Density Functional Theory (TD-DFT/B3LYP/6-31+G*) method. After quantum-chemical calculations new azomethine dye for optoelectronic applications was synthesized. FT-IR spectra of the title compound is recorded and discussed. The computed absorption spectral data of the azomethine dye is in good agreement with the experimental data, thus allowing an assignment of the UV/Vis spectrum. On the basis of polyvinyl alcohol (PVA) and the new synthesized azomethine dye polarizing film for visible region of spectrum was developed. The main optical parameters of the polarizing PVA-film (Transmittance, Polarization Efficiency and Dichroic Ratio) has been measured and discussed. Anisotropy of thermal and electrical conductivity of the PVA-film has been studied and explained
