Promoting productive metathesis pathway and tuning activity of multidentate molybdenum catalysts in alkyne metathesis: A theoretical perspective

•Mechanism of alkyne metathesis catalyzed by molybdenum-based complexes was theoretically investigated.•The cross metathesis and polymerization pathways in multidentate and monodentate catalysts were considered.•The multidentate ligands inhibit polymerization and change the electronic and steric environment.•The metallacyclobutadiene complexes with plane feature influence the catalysts’ activity.•Experimental literature on catalyst 5 was rationalized.