Recent computational studies on transition‐metal carbon–hydrogen bond activation of alkanes. Issue 9 (28th February 2018)

• Record Type: Journal Article
• Authors: Guan, Jia; Zarić, Snežana D; Brothers, Edward N.; Hall, Michael B.
• Is Part Of: International journal of quantum chemistry. Volume 118:Issue 9(2018)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2018-02-28
• Subjects: bond activation -- carbon hydrogen bond -- density functional; Quantum chemistry -- Periodicals; 541.28
• DOI: 10.1002/qua.25605
• Languages: English
• ISSNs: 0020-7608

Abstract

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. Abstract : Recent computational studies on transition‐metal mediated CH activations of light alkanes are surveyed for both heterogeneous catalysis and homogeneous catalysis, where latest insights on the effects of metal, ligand, and alkane on the reactivity are described to facilitate progress on catalyst design and mechanistic exploration.