Characterizing the molecules of methylene blue doped glycine magnesium chloride (MDGMC) semi-organic crystal in virtue of quantum computational and analytical approach for photonics

• Published in: Journal of materials science. Materials in electronics 2024-01, Vol.35 (3), p.213, Article 213
• Main Authors: Kamatchi, T., Kumaresan, P., Suresh, G.
• Format: Article
• Language: English
• Subjects: Characterization and Evaluation of Materials; Chemistry and Materials Science; Complex compounds; Crystal lattices; Crystallites; Cut off wavelength; Dyes; Electrons; Energy dispersive X ray analysis; Glycine; Lattice parameters; Magnesium chloride; Materials Science; Methylene blue; Molecular orbitals; Molecular structure; Nucleation; Optical activity; Optical and Electronic Materials; Organic compounds; Organic crystals; Photonics; Photosensitivity; Single crystals; X ray analysis; X-rays
• ISSN: 0957-4522; 1573-482X
• DOI: 10.1007/s10854-024-11946-5

Doping crystalline materials with chemical dyes impacts their optical, mechanical, and electrical behavior significantly as well. Nontoxic, water-soluble, and highly photosensitive methylene blue (C 16 H 18 ClN 3 S) dye had been doped into the optically active glycine magnesium chloride semi-organic compound. Thus, the vapour diffusion approach was used for nucleation of the methylene blue doped glycine magnesium chloride crystal (MDGMC). The single crystal X-ray diffraction (SCXRD) tool was adopted to evaluate a newly formed MDGMC crystal exhibiting trigonal in structure, P 31 space group lattice parameters such as a = b ≠ c and with V = 234.93 Å 3 . PXRD analyses have confirmed the existence of hybrid compositions with dye and the crystallite dimensions of the chemical substances. The electronic shift was observed at 210 nm cutoff wavelength, exhibiting an optical bandgap about 5.1356 eV, and its vibrations were investigated through spectroscopic instruments such as UV–NIR and FTIR. The outermost layer of the developed crystal material was analyzed using X-rays and scanning electron microscope, along with energy dispersive X-ray analysis (EDAX) for chemical collaboration. The practical and theoretical perspectives of our research were combined with the help of the Gaussian 09W software and its basic set DFT/B3LYP. In connection with this, we computed the molecular electrostatic surface potential (MESP) to evaluate the electrostatic potentials of MDGMC in the range of - 8.733 e - 2 to + 8.733 e - 2 a.u. the materials interacted in their optimum molecular structure. Reactivity indices and energy surface aptitudes generated HOMO–LUMO via frontiers orbitals of molecules. The Mulliken charge analysis (MCA) was used to approximate atomic values in molecules derived using DFT computations. Experimental and theoretical studies show MDGMC complex compound crystals offer superior optical and electronic activity, making them ideal for photonic equipment design due to their light sensitivity.