Journal
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Volume 143, Issue -, Pages 128-135Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2015.02.023
Keywords
IR and Raman spectroscopy; Crystal growth; X-ray diffraction; Optical study; Nonlinear optical material; DFT
Categories
Ask authors/readers for more resources
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 x 12 mm x 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. (C) 2015 Elsevier B.V. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available