Growth, characterization and chemical computations of guanidinium trichloroacetate (GTCA) single crystal – DFT approach

ABSTRACT. Nonlinear optical (NLO) active guanidinium trichloroacetate (GTCA) crystal was synthesised and grown by using slow evaporation solution growth technique from mixed solvent. The grown crystal was characterized by single crystal X-ray diffraction (SXRD) and powder X-ray diffraction (PXRD) analysis. Fourier transform infrared (FTIR) spectrum of GTCA was recorded and the frequency assignments of various functional groups were compared with theoretical values. Mechanical strength of the grown crystal was studied using Vickers micro hardness tester. Thermal stability was studied using TG/DTA analyser. UV-Vis-NIR spectrum was recorded and the band gap energy was calculated. Geometry optimizations, first order hyperpolarizability, HOMO-LUMO energy gap, global reactive constants, thermodynamic properties, molecular electrostatic potential (MESP) and charge population were computed using B3LYP/6-31 G(d,p) basis set and DFT method and analysed.   KEY WORDS: PXRD, FTIR, TG-DTA, DFT, NBO, Charge population   Bull. Chem. Soc. Ethiop. 2023, 37(4), 1033-1045.                                                             DOI: https://dx.doi.org/10.4314/bcse.v37i4.18