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
منابع مشابه
INVESTIGATION ON GROWTH AND CHARACTERIZATION OF NONLINEAR OPTICAL DICHLORO-DIGLYCINE ZINC II SINGLE CRYSTAL
The study of amino acid based nonlinear optical (NLO) materials with optimum physical properties is an important area due to their practical applications such as optical communication, optical computing, optical information processing, optical disk data storage, laser fusion reactions, laser remote sensing, colour display, medical diagnostics, etc. Also, microelectronic industries require cryst...
متن کاملStudies on the Optical, Mechanical and Dielectric Properties of Nonlinear Optical Single Crystal Bis (Guanidinium) Hydrogen Phosphate Monohydrate (G2HP)
Single crystals of nonlinear optical material bis (guanidinium) hydrogen phosphate monohydrate (G2HP) belonging to non centrosymmetric space group P 21c were successfully grown by the slow evaporation method. Optical transmittance and second harmonic generation of the grown crystals have been studied by UV-vis-NIR spectrum and Kurtz powder technique respectively. The transmittance of G2HP cryst...
متن کاملDetection of Polymer Brushes developed via Single Crystal Growth
Single crystals consisting various surface morphologies and epitaxial structures were applied to investigate the effect of other phase regions in the vicinity of a given tethered chains-covered area having a certain molecular weight of amorphous brushes. The designed experiments demonstrated that regardless of the type of surface morphology (patterned and especial mixed-brushes, homo and co...
متن کاملEFFECT OF SPIRAL DESIGN ON CRYSTAL ORIENTATION DURING SINGLE CRYSTAL GROWTH
Geometrical design of the spiral crystal selector can affect crystal orientation in the final single crystal structure. To achieve a better understanding of conditions associated with the onset of crystal orientation in a spiral crystal selector, temperature field was investigated using three-dimensional finite element method during the process. Different geometries of spiral crystal selec...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
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