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dc.creatorGuan, Jia
dc.creatorZarić, Snežana
dc.creatorBrothers, E.N.
dc.creatorHall, Michael B.
dc.date.accessioned2018-11-22T00:42:31Z
dc.date.available2018-11-22T00:42:31Z
dc.date.issued2018
dc.identifier.issn0020-7608
dc.identifier.urihttp://cherry.chem.bg.ac.rs/handle/123456789/324
dc.description.abstractThis 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. © 2018 Wiley Periodicals, Inc.en
dc.relationQatar National Research Fund under NPRP grant 7–297-1–051.
dc.rightsrestrictedAccess
dc.sourceInternational Journal of Quantum Chemistry
dc.subjectbond activationen
dc.subjectcarbon hydrogen bonden
dc.subjectdensity functionalen
dc.titleRecent computational studies on transition-metal carbon–hydrogen bond activation of alkanesen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractЗарић, Снежана; Гуан, Ј.; Бротхерс, Е.Н.; Халл, М.Б.;
dc.citation.volume118
dc.citation.issue9
dc.identifier.doi10.1002/qua.25605
dc.citation.other118(9): e25605
dc.citation.rankM21~
dc.description.otherFree full text: [https://doi.org/10.1002/qua.25605]
dc.type.versionpublishedVersion
dc.identifier.scopus2-s2.0-85042562876
dc.identifier.rcubKon_1295


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