Vibrational and Homo-Lumo Analysis of L - Aspararginium Tartrate by Density Functional Theory

2nd International Conference on Materials Science and Technology

Kavitha, E.^1 ; Shiny Febena, A.^2 ; Subaranjani, R.^2 ; Madhavan, J.^2

Department of Physics, Dr. M. G. R University, Chennai

95, India^1

Department of Physics, Loyola College, Chennai

34, India^2

关键词: Fourier transform infrared;    Highest occupied molecular orbital;    Homo-lumo analysis;    Hyper-polarizability;    Lowest unoccupied molecular orbital;    Non-linear optical;    Solvent evaporation techniques;    Spectroscopic studies;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/360/1/012047/pdf
DOI  :  10.1088/1757-899X/360/1/012047

来源: IOP

【 摘 要 】

L - Aspararginium Tartrate (LAsT), a semi organic nonlinear optical material was synthesized by slow solvent evaporation technique. Fourier transform infrared (FT-IR) spectroscopic studies were performed for identifying different functional groups present in the compound and was compared with the theoretical data obtained from DFT studies. Non-linear optical (NLO) behavior of the LAsT was investigated by the determination of the dipole moment μ and the hyper polarizability β obtained by B3LYP/6-31G (d, p) method. The calculated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) with frontier orbital gap were presented.