Theoretical and computational studies of conformation, natural bond orbital and nonlinear optical properties of cis-N-phenylbenzohydroxamic acid

Hydroxamic acids are known for their potency towards combining with metal cations. Their most important vital biological use is their complex formation with Fe(III) ions. We endeavour in this study, using DFT methods to probe the electronic and conformational structures of cis-NPBHA keto and enol tautomers, and examine the origin of their stability using natural bond orbital (NBO) analysis.