Recent computational studies on transition-metal carbon-hydrogen bond activation of alkanes Academic Article uri icon


  • AbstractThis review on computational studies of transitionmetal promoted CH activation of light linear alkanes will cover computational work published since 2010, following upon seminal reviews by Niu and Hall (Chem. Rev. 2000, 100, 353), Vastine and Hall (Coord. Chem. Rev. 2009, 253, 1202), and Balcells et al. (Chem. Rev. 2010, 110, 749). The computational studies are surveyed in terms of the mechanistic nature of the CH activation step (oxidative addition, bond metathesis, 1,2 addition, or electrophilic activation), the type of CH bond being activated (primary or secondary), and the effect of metal, ligand, and alkane size on the reaction process. In addition to the primary focus on theoretical mechanistic investigations via calculated thermodynamics and kinetics, this review aims to bridge the computational and experimental observations and to highlight the insights that computational chemistry delivers to understanding the nature of CH activation of linear alkanes mediated by transition metals.

published proceedings


author list (cited authors)

  • Guan, J., Zaric, S. D., Brothers, E. N., & Hall, M. B.

citation count

  • 4

complete list of authors

  • Guan, Jia||Zaric, Snezana D||Brothers, Edward N||Hall, Michael B

publication date

  • May 2018