Abstract Derivatives of 3, 4-diaminopyridine have been synthesized and studied as catalysts for acyl-transfer reactions. The design of these catalysts is guided by the stability of their acetyl intermediates as determined through theoretical calculations at the B3LYP/6-311+ G (d, p)//B3LYP/6-31G (d) level of theory. The most promising catalysts have been synthesized through a three-to five-step synthesis starting from 3, 4-diaminopyridine. The catalytic ...