Vibrational spectra and normal coordinate analysis on structure of chlorambucil and thioguanine

A normal coordinate analysis on chlorambucil and thioguanine has been carried out with a set of symmetry coordinates following Wilson’s F-G matrix method. The potential constants evaluated for these molecules are found to be in good agreement with literature values thereby confirming the vibrational assignments. To check whether the chosen set of vibrational frequencies contribute maximum to the potential energy associated with the normal coordinates of the molecule, the potential energy distribution has been evaluated.