A Study on Reactivity of a Copper Catalyst Mediated Aerial Oxidation of Alcohols to Aldehydes or Ketones: A Hard and Soft Acid-Base (HSAB) Approach

DFT based calculations on the copper catalysts [hydroxo N-azodiethylcarboxylate-phenanthroline Copper(I)] (A) and [alkoxo-Nazodiethylcarboxylate-phenanthroline Copper(I)] (B) have been performed at B3LYP/ 6-31G(d) level. Similar calculations for four other alcohols were carried out. The global hardness, global softness, Fukui functions and local softness for above mentioned molecules are calculated. Using all these reactivity descriptors and hard and soft acid base (HSAB) principle, reactivity and mechanistic pathway of the copper catalyst mediated aerial oxidation of alcohols to carbonyl compounds has been studied. These theoretical studies have been found to follow the mechanistic pathway of experimental findings of the catalytic reaction.