Infrared and Raman spectroscopic analysis and theoretical computation of the first hyperpolarizability of a monoarylated anthraquinone, 1-(4-methoxyphenyl)-4-methylanthraquinone

Abstract

► The infrared and Raman spectra of the title compound have been recorded and analyzed. ► Geometry and harmonic vibrational wavenumbers were calculated theoretically using Gaussian 03 set of quantum chemistry codes. ► The synthesis of the compound is reported. ► First hyperpolarizability is high and the title compound may be an attractive object for further studies on non linear optics. ► Potential energy surface scan studies are done for different torsion angles. Infrared and Raman spectroscopic analyses were carried out on 1-(4-methoxyphenyl)-4-methylanthraquinone ( 1 ). The interpretation of the spectra was aided by DFT calculations of the molecule. The vibrational wavenumbers were examined theoretically using the Gaussian 03 set of quantum chemistry codes, and the normal modes were assigned by potential energy distribution (PED) calculations. A computation of the first hyperpolarizability of the compound indicates that this class of substituted anthraquinones may be a good candidate as a NLO material. Optimized geometrical parameters of the compound are in agreement with similar reported structures.