Evolving the complexities of glycine magnesium chloride (GMC) crystal through DFT computation for NLO utilizations

•In this present work, we survey synthesis of single crystal of a semi organic Glycine Magnesium Chloride (GMC) and characterize its properties by both physical and computational tools for the futuristic application over NLO devices.•XRD proof that the crystal with hexagonal structure and P31 space group FTIR and UV shows the existence of all semi-organic compounds in the performed ratio as supersaturated.•DFT computation with the help of Gaussian has provided with bonding interations, electronic configuration and transition energy level with the help of studies such as MEP, NBO, HOMO and LUMO, etc,..¬..•Results finally concluded that the novel GMC is acting 4 times better NLO character that KDP. A new grown seed's of GMC (Gylcine Magnesium Chloride) are cultivated by slow evaporation technique. Thus grown seeds are developed as a single large crystal within certain temperature conditions into modified dimensions. The lattice boundaries of the crystal were confirmed by SXRD (Single Crystal X-Ray Diffraction) method. FTIR (Fourier Transform Infrared) and UV–VIS-NIR spectrums are used for probing the structural and molecular properties through transmission and absorption of spectrum. The molecular structure of GMC is computed using DFT. Linear and non linear optical properties are calculated with the aid of Gaussian 09 by DFT/B3LYP/CC-PVTZ level of theory software. Through this computation method we had calculated MEP (Molecular Electrostatic Potential) to investigate the mole positions and the charge distributions. HUMO AND LUMO studies also done to know about the electron donor and acceptor characteristics of the GMC further DOS (Density Of States) of the compound was also calculated as spectrum of Gauss sum. The National Bond Orbital Population Analysis (NBO) was carried out for computing the bond strength between the molecules by using the Gaussian B3LYP/6–311++ G (d,p) level of basis set. The Mulliken Charge Analysis (MCA) confirms the atom distributions with different negative and positive potential in reference with the total electron density surface. This studies reveals that GMC as Non-linear characteristics over linear thus it can be applied for optical device fabrications.