Geometry optimization and excited state properties of the new symmetric (E)-Stilbene derivative for application in thermostable polarizing PVA-films: A combined experimental and DFT approach

• Geometry optimization of symmetric (E)-Stilbene derivative.
• Comparison of experimental and optimized parameters.
• Electronic transitions and oscillator strengths were studied.
• Preparation of thermostable polarizing film.

In the present work, quantum–chemical calculations used for the structural analysis of the new symmetric (E)-Stilbene derivative: (Potassium 2,2′-((ethane-1,2-diylbis(4,1-phenylene))bis(azanediyl))diacetate) (P) (Trans isomer) using DFT/B3LYP/LanL2MB level of theory. The FT-IR and 1H NMR spectra of the compound P are presented. The electronic absorption spectrum of the P in aqueous medium was calculated using TDB3LYP/LanL2MB method. The excitation energies, electronic transitions and oscillator strengths for studied structure have also been calculated. The experimental, calculated UV/Vis and emission spectra of the P are presented and discussed. The geometry optimization of the molecule P in excited state and its electronic spectrum was carried out by the same method. In excited state the molecule P loses its symmetry and becomes unstable form. First time on the basis of polyvinyl alcohol (PVA) and the new designed structure P thermostable polarizing film absorbing at λmax = 410 nm was created. Polarizing Efficiency (PE) of obtained film is 96% at Stretching Degree (Rs) 3.0. In oriented PVA-films is the phenomenon of anisotropy of thermal conductivity (λ||/λ⊥) which is very important for development of thermostable polarizing films.

In the current study, structural analysis of (E)-Stilbene derivative using quantum–chemical calculations was carried out. The experimental, calculated UV/Vis and emission spectra of the P also presented. The excitation energies, electronic transitions and oscillator strengths for studied structure have also been calculated. First time on the basis of polyvinyl alcohol (PVA) and the new designed structure P thermostable polarizing film absorbing at λmax = 410 nm was developed.Figure optionsDownload as PowerPoint slide