Experimental and density functional theory (DFT): A dual approach to study the various important properties of monohydrated l-proline cadmium chloride for nonlinear optical applications

•Good quality single crystal of LPCCM was grown and studied.•The stable ground state molecular geometry of LPCCM has been observed.•The dipole moment of LPCCM was found to be 2 times higher than urea.•The energy gap (EHOMO − ELUMO) was calculated and found to be 5.484 eV.•First hyperpolarizability of LPCCM was found to be 6 times higher than urea.

In the current work we have applied the experimental and quantum chemical techniques to study the electro-optical and nonlinear optical properties of l-proline cadmium chloride monohydrate (LPCCM). Synthesis and good quality single crystals of LPCCM were grown (size = 20 mm × 12 mm × 10 mm). Crystal structure was confirmed by powder X-ray diffraction study. The calculated FT-IR and FT-Raman frequencies were analyzed. Detailed optical studies were carried out and various optical parameters are calculated. Using density functional theory, molecular geometry of LPCCM was optimized within framework of B3LYP/6-31G∗. The calculated HOMO–LUMO energy gap of 5.484 eV and transition energy of 5.565 eV has been found in semi-quantitative agreement with experimental results. The value of dipole moment and first hyperpolarizability of LPCCM are found to be 2 and 6 times respectively, higher than that of urea. The obtained results reveal that the titled compound is a good candidate for nonlinear applications having an excellent transparency trade-off value.

Graphical abstractDesign for crystal growth and a transparent and noncentrosymmetric single crystal of l-proline cadmium chloride monohydrate (LPCCM) have been grown and characterized by experimental and theoretical approaches.Figure optionsDownload full-size imageDownload as PowerPoint slide