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

نویسندگان

چکیده

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

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ژورنال

عنوان ژورنال: Bulletin of The Chemical Society of Ethiopia

سال: 2023

ISSN: ['1011-3924', '1726-801X']

DOI: https://doi.org/10.4314/bcse.v37i4.18