Abstract
Structures of the phenol-imine and quinoid tautomers of the titled ligand have been obtained from the ab initio and hybrid density functional methods. The phenol-imine tautomer having bifurcated N⋯H hydrogen bonds (1.799 and 1.833
Å), has been predicted to be 14.9 kJ mol
−1 more stable than the quinoid tautomer wherein O⋯H hydrogen bonded interactions are present. Charge distributions in these tautomers have been calculated using the molecular electrostatic potential as a tool. Consequences of hydrogen bonding to the vibrational spectra are discussed.