title: Theoretical study on the rearrangement of metallabenzenes to cyclopentadienyl complexes.
abstract: The thermodynamic and kinetic aspects of the rearrangement reactions of a series of metallabenzenes to cyclopentadienyl complexes have been investigated by DFT computational study in order to reveal how substituents on the metallacycle, ligands around the metal center, and metals affect the transformation. We found that substitutents and their locations on the metallacycle have a significant effect on the thermodynamics and kinetics of the rearrangement reactions.
authors.affiliation: Department of Chemistry, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong Kong.
authors.forename: Chuan
authors.initials: C
authors.lastname: Shi
authors.forename: Tongxun
authors.initials: T
authors.lastname: Guo
authors.forename: Ka Chun
authors.initials: KC
authors.lastname: Poon
authors.forename: Zhenyang
authors.initials: Z
authors.lastname: Lin
authors.forename: Guochen
authors.initials: G
authors.lastname: Jia