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dc.contributor.authorLee, Richmond
dc.contributor.authorTan, Davin
dc.contributor.authorLiu, Chaoli
dc.contributor.authorLi, Huaifeng
dc.contributor.authorGuo, Hao
dc.contributor.authorShyue, Jing-Jong
dc.contributor.authorHuang, Kuo-Wei
dc.date.accessioned2017-01-22T10:45:41Z
dc.date.available2017-01-22T10:45:41Z
dc.date.issued2017-01-17
dc.identifier.citationLee R, Tan D, Liu C, Li H, Guo H, et al. (2017) DFT Mechanistic Study of the Selective Terminal C-H Activation of n-Pentane with a Tungsten Allyl Nitrosyl Complex. Journal of Saudi Chemical Society. Available: http://dx.doi.org/10.1016/j.jscs.2016.12.004.
dc.identifier.issn1319-6103
dc.identifier.doi10.1016/j.jscs.2016.12.004
dc.identifier.urihttp://hdl.handle.net/10754/622706
dc.description.abstractMechanistic insights into the selective C-H terminal activation of n-pentane with tungsten allyl nitrosyl complex reported by Legzdins were gained by employing density functional theory with B3LYP hybrid functional. Using Bader’s atom in molecules (AIM) analysis on the elementary steps of the hydrogen transfer process, TS1 and TS2, it was observed that the calculated H-transfer models were closely similar to Hall’s metal-assisted σ-bond metathesis through bond critical point (BCP) comparisons. One distinguishable feature was the fact that the formal oxidation state of the W changed in the concerted H-transfer process. To better differentiate, we term these processes as ‘Formal Reductive Hydrogen Transfer’ (FRHT) for TS1 and ‘Formal Oxidative Hydrogen Transfer’ (FOHT) for TS2.
dc.description.sponsorshipThis work is supported by King Abdullah University of Science and Technology. Additional computing time from KAUST scientific cluster (Noor) and scholarships to R. Lee, D.Tan, and H.-F. Li are gratefully acknowledged.
dc.publisherElsevier BV
dc.relation.urlhttp://www.sciencedirect.com/science/article/pii/S1319610317300017
dc.rights© 2017. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/
dc.rights.urihttps://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subjectTungsten
dc.subjectDFT
dc.subjectC-H bond activation
dc.subjectnitrosyl complex
dc.titleDFT Mechanistic Study of the Selective Terminal C-H Activation of n-Pentane with a Tungsten Allyl Nitrosyl Complex
dc.typeArticle
dc.contributor.departmentKAUST Catalysis Center (KCC)
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Division
dc.identifier.journalJournal of Saudi Chemical Society
dc.eprint.versionPost-print
dc.contributor.institutionDepartment of chemistry, Fudan University, 220 Handan Road, Shanghai, 200433, PR China
dc.contributor.institutionResearch Center of Applied Sciences, Academia Sinica, 128 Academia Rd., Sec. 2, Nankang, Taipei 115, Taiwan
kaust.personLee, Richmond
kaust.personTan, Davin
kaust.personLiu, Chaoli
kaust.personLi, Huaifeng
kaust.personHuang, Kuo-Wei
refterms.dateFOA2018-06-13T14:07:10Z


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© 2017. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/
Except where otherwise noted, this item's license is described as © 2017. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/