Vibrational, Spectral Investigation of Nonlinear Optical L-Isocleucine D-Alanine: Experimental and Theoretical Confirmation

2nd International Conference on Materials Science and Technology

Vincent Femilaa, R.^1 ; Geetha, P.^1,2 ; Madhavan, J.^1

Department of Physics, Loyola College, Tamilnadu Chennai, India^1

Department of Physics, Quaid-E-Millath Government College for Women, TamilNadu Chennai, India^2

关键词: DFT computations;    Equilibrium geometries;    First hyperpolarizabilities;    Fourier transform infrared;    Non-linear optical;    Nonlinear crystals;    Solvent evaporation techniques;    Vibrational wave numbers;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/360/1/012046/pdf
DOI  :  10.1088/1757-899X/360/1/012046

来源: IOP

【 摘 要 】

Optically transparent amino acid based nonlinear crystal of L-Isoleucine D-Alanine (LIDA) was grown from its aqueous solution by slow solvent evaporation technique. The material was studied in-depth by using vibrational spectrum and density functional theory (DFT). The Fourier transform infrared (FT-IR) spectrum was recorded in the range 4000 cm-1 - 450 cm-1. Meanwhile, the DFT computations are performed at B3LYP/6-31G+ (d, p) level to obtain equilibrium geometry, vibrational wave numbers and first hyperpolarizability. The scaled theoretical wave numbers are also shown to be in good agreement with experimental data. From the UV-Vis spectrum the transmittance abilities of the crystal were studied. The band gap of the material was determined from the Tauc plot.