Yohannan Shyma Mary's research while affiliated with Fatima Mata National College and other places

A number of organic dye compounds is developed and used as dyesensitized solar cells in order to produce cost-effective devices and enhance cell performance. In this aspect, phenothiazine based organic dye compounds such as (E)-3-(7-bromo-10-phenyl-10H-phenothiazine-3-yl) acrylic acid and (E)-3- (7-bromo-10-phenyl-10H-phenothiazine-3-yl)-2-cyanoacrylic acid have been synthesized. The synthesized dye compounds have been characterized through Fourier-transform infrared, Fourier-transform Raman and nuclear magnetic resonance spectroscopic method. The Ultraviolet–Visible spectra were recorded and electronic features were discussed with the theoretically calculated bands using time-dependent density functional theory. Frontier molecular orbital, natural bond orbital and non-linear optical properties have been calculated for these compounds using density functional theory. The photosensitization properties such as light harvesting efficiency and electron injection driving force (ΔGinject) have also been discussed.

Cocrystals are of immense applications in crystal engineering and pharmaceutical chemistry. Sulfathiazole is found to form cocrystals with theophylline (S1) and sulfanilamide (S2). The experimental and computed values assigned by potential energy distribution. Further natural bond orbital analysis, nonlinear optical properties, frontier molecular orbitals and molecular geometries were also calculated. Frontier orbital energies are used to predict the energy properties and model the possible charge transfer between the cocrystal constituents. The molecular electrostatic potential (MEP) surface reveals the various reactive surfaces in the cocrystal system, which is very important in deciding various biological activities. The ultraviolet-visible (UV-Vis) spectra show the possible electronic transitions of the molecules. Simulated electronic spectra using time dependent density functional theory (TDDFT) method with Coulomb-attenuating method, Becke 3-parameter, Lee-Yang-Parr (CAM-B3LYP) functional was used to investigate the suitability of the cocrystals to be used in dye-sensitized solar cell (DSSC). Moreover docking proves that S1 and S2 cocrystals act as potential inhibitors and paves the way for developing effective drugs.