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.
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=20mm×12mm×10mm). 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 5.484eV and transition energy of 5.565eV 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.
Department of Physics, College of Science, King Khalid University, Abha 61413, P.O. Box 9004, Saudi Arabia; Research center for advanced materials science (RCAMS), King Khalid University, Abha 61413, P.O. Box 9004, Saudi Arabia. Electronic address: shkirphysics@kku.edu.sa.
Mohd
M
Shkir
Department of Physics, College of Science, King Khalid University, Abha 61413, P.O. Box 9004, Saudi Arabia; Research center for advanced materials science (RCAMS), King Khalid University, Abha 61413, P.O. Box 9004, Saudi Arabia.
Shabbir
S
Muhammad
Department of Physics, College of Science, King Khalid University, Abha 61413, P.O. Box 9004, Saudi Arabia; Research center for advanced materials science (RCAMS), King Khalid University, Abha 61413, P.O. Box 9004, Saudi Arabia.
S
S
AlFaify
D019187:Cadmium Compounds / Q000737:chemistry*; D003460:Crystallization; D018360:Crystallography, X-Ray; D008958:Models, Molecular; D008968:Molecular Conformation; D011392:Proline / Q000737:chemistry*; D011789:Quantum Theory; D055672:Static Electricity; D013816:Thermodynamics
D019187:Cadmium Compounds; D011392:Proline
Crystal growth; DFT; IR and Raman spectroscopy; Nonlinear optical material; Optical study; X-ray diffraction