Growth, spectral, optical, electrical and computational analysis of sodium oxalate single crystals

Abstract

Single crystals of Sodium Oxalate (SO) were grown by adopting the slow evaporation solution growth approach from aqueous solution. The prominent functional groups seen in the SO crystal were distinctly detected with Fourier transform infrared and FT-Raman spectral analysis. The cut-off wavelength of 230 nm was measured using Ultraviolet -visible spectral analysis. Theoretical quantum chemical computations were done by DFT using Gaussian software package. The different properties such as structural, vibrational and electronic properties of SO was studied at the B3LYP/LanL2DZ level. The chemical activity of SO molecule was revealed by HOMO-LUMO energies. From Topology analysis the chemical significance of the molecules has been enunciated. The electron density centered on local reactivity descriptors like Mulliken atomic charges and Fukui function were calculated to describe the chemical reactivity of the SO compound. The mechanical property of the grown crystal was disclosed from Vicker's micro hardness test carried out on the grown SO crystals and the test confirms the soft nature of the crystal. The dielectric behavior of SO crystal was completely investigated for different temperatures and the activation energies were calculated for different frequencies.

Theoretical Analysis of OLED Performances of Some Aromatic Nitrogen-Containing Ligands

“…Density Functional Theory (DFT) that was revealed in accordance with this goal uses the electron density to identify the reactivity or stability [11][12][13][14][15][16][17]. It should be noted that hybrid functionals such as B3LYP and M062 are widely preferred in the studies regarding the explanation of reactivity properties of molecules [18][19][20][21][22][23][24]. Additionally, in the studies also researching organic light emitting diode performances of various molecules, the aforementioned functionals have been used [25][26][27][28][29][30][31].…”