Spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2,4-bis(2-methoxyphenyl)-1-phenylanthracene- 9,10-dione by ab initio HF and density functional methods

Anthraquinone derivatives are most important class of a system that absorb in the visible region. In this work, the vibrational spectral analysis was carried out using FT-IR and FT-Raman spectroscopy for 2,4-bis(2-methoxyphenyl)- 1-phenylanthracene-9,10-dione. Theoretical calculations were performed by ab initio HF and DFT methods using 6-31G^* basis set. The complete vibrational assignments of wavenumbers were made on the basis of potential energy distribution. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. The calculated geometrical parameters (DFT) are in agreement with that of similar derivatives. The calculated first hyperpolarizability of the title compound is 4.69 × 10^-30 esu, which is 36.08 times that of urea and the title compound and the series of compounds it represents are attractive candidates for further studies in non linear optical applications.