Spectral, optical and quantum chemical analysis of morpholinium cinnamate single crystal

An organic nonlinear optical (NLO) crystal, morpholinium cinnamate (MC) was grown by slow evaporation at room temperature. The crystalline perfection is analyzed through powder XRD analysis. NMR spectral analysis confirms the molecular structure of the compound. UV–vis spectrophotometer study revealed that the grown crystal had good optical transparency in the entire visible region with a wide optical band gap of 3.8 eV. The optimized structure, electronic properties, and frontier energy gap were analyzed by DFT (density functional theory). The lowering in the HOMO and LUMO energy gap explains the ultimate charge transfer interactions that take place within the morpholinium cinnamate molecules.