Methyl orange-doped thiourea barium chloride crystals: Natural bond orbital analysis of the fock matrix for laser applications

Abstract

Pure thiourea barium chloride (TBC) crystals were synthesised using a slow cooling rate (0.05°C/day) and gradual evaporation from an aqueous solution. The growth process occurred over more than 19 days at a temperature of 39°C. Natural bond orbital (NBO) analysis has proven beneficial for studying charge transfer and conjugative interactions in molecular systems. Moreover, it sheds light on intermolecular bonding, and the interactions between these bonds have implications for optical applications. Additionally, the charge transfer interactions within the molecule that influence its catalytic activity can be elucidated by a lower HOMO and LUMO energy gap. This energy difference can be an indicator of a compound’s excitability; the more readily a compound can be excited, the narrower the energy gap. The energy gap might be significantly affected by the influence of thermal energy. The non-linear optical (NLO) efficiency of methyl orange-doped (MOD) TBC crystals was contrasted with that of the pure form, and the doped version exhibited greater efficiency, particularly for high-frequency applications.