Synthesis opto-electronic characterization and NLO evaluation of 6-methyl 5-nitro Uracil crystal using XRD, spectroscopic and theoretical tools

Abstract

The organic composite crystal for 6-methyl 5-nitro Uracil was grown using slow-evaporation method and the crystal quality was checked by observing the peaks in XRD pattern. The molecular structure of 6-methyl 5-nitro Uracil was used to find crystal parameters for determining NLO activity. The appropriate electronic geometrical structure was keenly noted and the transitional energy exchange was studied and thereby fine-tuning of crystal performance was made by adopting suitable electron-accepting and with-drawing substitutional groups. The crystal parameters; a≠b≠c confirmed the orthorhombic lattice pattern. The space group was found as P21/a and Transparency range was observed as 409–1256 nm. The laser measurements were made and laser Damage threshold was estimated at 10 ns[1.08–3 GW/cm2]. The scattering characteristics of bond networks over the molecule were observed by studying vibrational characteristics of elemental bonds. The hybrid calculations on DFT methods were made using B3LYP/6-311++(D,P) basis set. The chemical shift was observed and retracing chemical potential was identified from the parametric oscillation. The frontier molecular interactions between ground and excited orbital lobe overlapping segments were noted and type of interaction system was identified. The electronic and protonic transfer energy was measured and the origination point of equivalent chemical potential was acknowledged. The NBMO profile was keenly grafted and the transitional energy was measured at every consumed electronic energy band. The vibrational circular dichroic image for all vibrational regions was sketched and the rate of transmission and absorption ratio was verified from peak intensity.