Theoretical survey of the potential energy surface of Zr + acetone reaction

► We investigate the gas-phase reaction of zirconium atom with acetone. ► The reaction is expected to occur spontaneously over the triplet PES. ► The minimum energy reaction path is found to involve the spin inversion in the initial step. ► The propene loss of acetone by Zr proceeds through the initial CO activation is the most feasible channel.