Electronic absorption and vibrational spectra and nonlinear optical properties of 4-methoxy-2-nitroaniline

• Published in: Physical chemistry chemical physics : PCCP Vol. 12; no. 32; pp. 9452 - 946
• Main Authors: Ravikumar, C, Hubert Joe, I
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry 28.08.2010
• Subjects: Chemistry; Exact sciences and technology; General and physical chemistry; Solvent effect; Incorporation; Fourier transform spectroscopy; Experimental data; Methodology; Force; Theoretical study; Electron transfer; Potential; Absorption spectrum; Continuum; Infrared spectrometry; Vibrational transition; Optical properties; Density functional method; Optical material; Calculation; Models; Raman spectrometry; Infrared spectrum; Structure; Charge transfer; Orbital; Ultraviolet visible spectrometry
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/b927190b

FT-Raman, IR and UV-vis spectroscopies have been applied to investigate the potential nonlinear optical (NLO) material 4-methoxy-2-nitroaniline. A detailed interpretation of the vibrational spectra was carried out with the aid of normal coordinate analysis following the scaled quantum mechanical force field methodology. Density functional theory is applied to explore the nonlinear optical properties of the molecule. The study suggests the importance of π-conjugated systems for nonlinear optical properties and the possibility of charge transfer interactions. Good consistency is found between the calculated results and experimental data for the electronic absorption, IR and Raman spectra. The solvent effects have been calculated using time-dependent density functional theory in combination with the polarized continuum model, and the results are in good agreement with experimental measurements. The calculations reveal that incorporation of substituents (amino, nitro and methoxy) has a strong influence on the structure and spectroscopic properties of the molecule, and the effect of electron charge transfer was examined by natural bond orbital population analysis. UV-vis, FT-Raman and IR spectroscopies have been used to investigate potential nonlinear optical interest material 4-methoxy-2-nitroaniline.