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.

Design 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 as PowerPoint slide