R. Ramasamy

TL;DR: In this article, the authors performed normal coordinate analysis with the DFT force field corrected by a recommended set of scaling factors yielding fairly good agreement between observed and calculated frequencies, especially with the higher level basis set.

TL;DR: The geometry, frequency and intensity of the vibrational bands of isoquinoline and 8-hydroxyquinoline were obtained by the density functional theory (DFT) calculations with the B3LYP functional and 6-31 G* basis set and are found to be in good agreement.

TL;DR: Comparison of the simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes.