Recent computational studies on transition-metal carbon-hydrogen bond activation of alkanes

Jia Guan, Snežana D. Zarić, Edward Brothers, Michael B. Hall

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

This review on computational studies of transition-metal promoted C-H 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 C-H activation step (oxidative addition, σ-bond metathesis, 1,2 addition, or electrophilic activation), the type of C-H 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 C-H activation of linear alkanes mediated by transition metals.

Original languageEnglish
JournalInternational Journal of Quantum Chemistry
DOIs
Publication statusAccepted/In press - 1 Jan 2018

Fingerprint

Alkanes
alkanes
Transition metals
Hydrogen bonds
Carbon
Chemical activation
transition metals
activation
hydrogen bonds
carbon
Computational chemistry
computational chemistry
metathesis
Metals
Thermodynamics
Ligands
thermodynamics
ligands
Kinetics
kinetics

Keywords

  • Bond activation
  • Carbon hydrogen bond
  • Density functional

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

Recent computational studies on transition-metal carbon-hydrogen bond activation of alkanes. / Guan, Jia; Zarić, Snežana D.; Brothers, Edward; Hall, Michael B.

In: International Journal of Quantum Chemistry, 01.01.2018.

Research output: Contribution to journalArticle

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