Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1232208 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2015 | 8 Pages |
•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