Experimental and theoretical insights for designing Zn complexes to trigger chemo-selective hetero-coupling of alcohols.

Designing well-defined Zn-complexes for sustainable dehydrogenative catalysis overcoming the difficulties associated with activating Zn(d)-metal species is considered paramount goal in catalysis. Herein, we explore the plausibility of β-alkylation of secondary alcohols with primary alcohols by well-defined 3d Zn-complexes. Detailed organometallic and catalytic investigations, in conjunction with computational analyses, were conducted to ascertain the potential involvement of the catalyst at various stages of the catalytic process.