Vibrational, NMR and UV–Visible spectroscopic investigation on 10-methyl anthracene 9-carbaldehyde using computational calculations

Abstract In the present research work, in order to investigate crystal property, the FT-IR, FT-Raman and 13C and 1H NMR spectra of 10-Methyl Anthracene 9-Carbaldehyde crystal were recorded. The Gaussian hybrid computational calculations were carried out by HF and DFT (B3LYP and B3PW91) methods with 6-31+G(d,p) and 6–311++G(d,p) basis sets and the corresponding results were compared with experimental values. A study on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies, were performed by HF and DFT methods. The geometrical optimization for the present molecular structure was carried out in order to find the point symmetry and the space group and they are found to be C2v and P21 respectively. The calculated HOMO and LUMO energies (kubo gap) were displayed in the figures which show that the occurring of charge transformation within the molecule. The Mulliken charge levels of the compound ensure the perturbation of atomic charges according to the ligand. The molecular interaction of frontier orbital emphasizes the modification of chemical properties of the compound through the reaction path. The enormous amount of NLO activity was induced by the methyl and carbaldehyde in Anthracene.