Nonlinear optical analyses of organic N-(9-Anthrylmethylidene) methylamine Schiff base

作者：Vijayalakshmi S; Kalyanaraman S^*; Krishnakumar V

来源：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy , 2013, 109: 253-258.

DOI：10.1016/j.saa.2013.03.010

• N-(9-Anthrylmethylidene) methylamine
• DFT calculations
• NBO
• HF
• Second harmonic generation (SHG)

The organic NLO Schiff base of N-(9-Anthrylmethylidene) methylamine was synthesized by condensation process. The material was characterized through Powder XRD, FT-IR, and Raman techniques. The various planes of reflection are identified from the Powder XRD pattern. The formation of Schiff base is confirmed through FT-IR and Raman analysis. The intra molecular charge transfer interaction and the existence of the first-order molecular hyperpolarizability (beta) are identified from the red shift of the UV-Vis analysis. The structure of the molecule was optimized by density functional theory (DFT) using B3LYP method with 6-31G basis set. The NBO analysis is used to interpret the delocalization. The dipole moment and first hyperpolarizability values were also computed by HF/6-31G. These values indicate that the compound is a good candidate with nonlinear optical properties. This is the first time report on the existence of a second harmonic generation (SHG), chi(2), efficiency that has been identified by Powder Kurtz-Perry method.

• 出版日期2013-5-15