A comparative study of key properties of glycine glycinium picrate (GGP)‎ and glycinium picrate (GP)‎ : a combined experimental and quantum chemical approach

الملخص EN

Using experimental and computational techniques, a comparative study of electrooptical properties for glycine glycinium picrate (GGP) and glycinium picrate (GP) compounds has been performed.

The single crystal of GGP has been grown using slow evaporation technique that was further subjected to experimental characterization of its electro-optical properties.

The good optical transparency and mechanical strength at micro level was confirmed from optical and nanoindentation measurements using the Oliver–Pharr method of the grown single crystals.

Differential scanning calorimetric (DSC) analysis was done to probe the thermal stability of the grown single crystals.

Using the density functional theory (DFT) methods, we have not only investigated the GGP but also proposed GP molecule.

Additionally, we have shed light on the molecular geometries, infrared and Raman spectra, linear and nonlinear optical properties of both GGP and GP at molecular level.

The time dependent DFT (TD-DFT) approach was adopted to calculate the excitation energies of the molecules in different phases including gas, water, acetone, cyclohexane.