Recent computational studies on transition-metal carbon–hydrogen bond activation of alkanes
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2018
Članak u časopisu (Objavljena verzija)
Metapodaci
Prikaz svih podataka o dokumentuApstrakt
This review on computational studies of transition-metal 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, σ-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 transi...tion metals. © 2018 Wiley Periodicals, Inc.
Ključne reči:
bond activation / carbon hydrogen bond / density functionalIzvor:
International Journal of Quantum Chemistry, 2018, 118, 9Finansiranje / projekti:
- Qatar National Research Fund under NPRP grant 7–297-1–051.
Napomena:
- Free full text: https://doi.org/10.1002/qua.25605
DOI: 10.1002/qua.25605
ISSN: 0020-7608
WoS: 000428413300015
Scopus: 2-s2.0-85042562876
Kolekcije
Institucija/grupa
Hemijski fakultet / Faculty of ChemistryTY - JOUR AU - Guan, Jia AU - Zarić, Snežana D. AU - Brothers, Edward N. AU - Hall, Michael B. PY - 2018 UR - https://cherry.chem.bg.ac.rs/handle/123456789/324 AB - This review on computational studies of transition-metal 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, σ-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. © 2018 Wiley Periodicals, Inc. T2 - International Journal of Quantum Chemistry T1 - Recent computational studies on transition-metal carbon–hydrogen bond activation of alkanes VL - 118 IS - 9 DO - 10.1002/qua.25605 ER -
@article{ author = "Guan, Jia and Zarić, Snežana D. and Brothers, Edward N. and Hall, Michael B.", year = "2018", abstract = "This review on computational studies of transition-metal 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, σ-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. © 2018 Wiley Periodicals, Inc.", journal = "International Journal of Quantum Chemistry", title = "Recent computational studies on transition-metal carbon–hydrogen bond activation of alkanes", volume = "118", number = "9", doi = "10.1002/qua.25605" }
Guan, J., Zarić, S. D., Brothers, E. N.,& Hall, M. B.. (2018). Recent computational studies on transition-metal carbon–hydrogen bond activation of alkanes. in International Journal of Quantum Chemistry, 118(9). https://doi.org/10.1002/qua.25605
Guan J, Zarić SD, Brothers EN, Hall MB. Recent computational studies on transition-metal carbon–hydrogen bond activation of alkanes. in International Journal of Quantum Chemistry. 2018;118(9). doi:10.1002/qua.25605 .
Guan, Jia, Zarić, Snežana D., Brothers, Edward N., Hall, Michael B., "Recent computational studies on transition-metal carbon–hydrogen bond activation of alkanes" in International Journal of Quantum Chemistry, 118, no. 9 (2018), https://doi.org/10.1002/qua.25605 . .