title: Theoretical Study on the Reaction Mechanism of Ti with CH3CN in the Gas Phase.
abstract: To gain a deeper understanding of the reaction mechanisms of Ti with acetonitrile molecules, the triplet and singlet spin-state potential energy surfaces (PESs) has been investigated at B3LYP level of density functional theory (DFT). Crossing points between the different PESs and possible spin inversion processes are discussed by spin-orbit coupling (SOC) calculation. In addition, the bonding properties of the species along the reaction were analyzed by electron localization function (ELF), atoms in molecules (AIM) and natural bond orbital (NBO). The results showed that acetonitrile activation by Ti is a typical spin-forbidden process; larger SOC (by 220.12 cm(-1)) and the possibility of crossing between triplet and singlet imply that intersystem crossing (ISC) would occur near the minimum energy crossing point (MECP) during the transfer of the hydrogen atom.
authors.affiliation: College of Chemistry and Chemical Engineering, Northwest Normal University Lanzhou, Gansu 730070, P.R. China.
authors.forename: Xiaoli
authors.initials: X
authors.lastname: Wang
authors.affiliation: College of Chemistry and Chemical Engineering, Northwest Normal University Lanzhou, Gansu 730070, P.R. China.
authors.forename: Yongcheng
authors.initials: Y
authors.lastname: Wang
authors.affiliation: College of Chemistry and Chemical Engineering, Northwest Normal University Lanzhou, Gansu 730070, P.R. China.
authors.forename: Shuang
authors.initials: S
authors.lastname: Li
authors.affiliation: College of Chemistry and Chemical Engineering, Northwest Normal University Lanzhou, Gansu 730070, P.R. China.
authors.forename: Yuwei
authors.initials: Y
authors.lastname: Zhang
authors.affiliation: College of Chemistry and Chemical Engineering, Northwest Normal University Lanzhou, Gansu 730070, P.R. China.
authors.forename: Panpan
authors.initials: P
authors.lastname: Ma