Synthesis of liquid crystalline benzothiazole based derivatives: Theoretical and experimental study of their optical and electrical properties.

Abstract

This study describes the synthesis of 2,5-Bis(3,4-dialkoxy phenyl) Thiazolo[5,4-d} thiazoles (DAITn) (I) and its subsequent structural analysis. These compounds were prepared via reaction of dithio-oxarnidc with the freshly prepared 3,4-dialkoxy benzaldehyde in (DMF). The structure of DAITn (I) was found to have the 3 and 4 positions of the two benzene rings substituted with (OCnH2n+h n=2-5) which equaled to compound M2-M5. The primary methods used for theoretical calculations in this study are quantum mechanics/molecular dynamics simulations based on Density Functional Theory (DFT) and Monte Carlo. The Gaussian09W software's B3LYP hybrid feature and 6-311++G(d,p) basis set were employed in both the gas and aqueous phase for protonated and non-protonated species at the B3LYP level. Electronic structural identifiers were discovered from geometry-optimized structures and correlations between EHOMO (higher occupied molecular orbital energy), ELUMO (lower unoccupied molecular orbital energy), (Eg) bandgap energy, (I) ionization energy, (χ) electronegativity, (∆N) electron transfer, and (∆E_(b-d)) back-donation energy were calculated. The Monte Carlo method was used to calculate the adsorption for all identified compounds in this study, and a Fe (110) crystal more stable surface was selected. UV-visible spectroscopy is measuring absorption coefficient, transmittance, and electrical conductivity, and uses a Tauc plot for bandgap energy of the highest absorption peaks. ADTTn molecules with a wide bandgap and a high optical conductivity. Thermodynamic parameters, molecular dynamics simulations, and adsorption energy have been examining inhibitor/surface interactions with greater binding energy leading to stronger interaction and larger negative adsorption energy value indicating a more stable interaction. A four-slab model featuring eighty iron atoms per layer, or one hundred- and ten-unit cells, was used, along with a spline transformation function and a cut-off distance of 1.85 nm for nonbonded interactions. Simulated heating was employed to progressively lower the temperature and search for a low-energy adsorption site.

Keywords

• Synthesis, DFT, Monte Carlo, B3LYP, Bandgap Energy, Ionization Energy, Electronegativity, Electron Transfer, Adsorption, Fe (110) Crystal.