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DFT mechanistic study of the selective terminal C-H activation of n-pentane with a tungsten allyl nitrosyl complex
Joint Authors
Huang, Kuo Wei
Lee, Richmond
Tan, Davin
Liu, Chaoli
Li, Huaifeng
Shyue, Jing Jong
Guo, Hao
Source
Journal of Saudi Chemical Society
Issue
Vol. 21, Issue 5 (31 Jul. 2017), pp.558-562, 5 p.
Publisher
Publication Date
2017-07-31
Country of Publication
Saudi Arabia
No. of Pages
5
Main Subjects
Topics
Abstract EN
Mechanistic 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 r-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.
American Psychological Association (APA)
Lee, Richmond& Tan, Davin& Liu, Chaoli& Li, Huaifeng& Guo, Hao& Shyue, Jing Jong…[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،Vol. 21, no. 5, pp.558-562.
https://search.emarefa.net/detail/BIM-781827
Modern Language Association (MLA)
Lee, Richmond…[et al.]. DFT mechanistic study of the selective terminal C-H activation of n-pentane with a tungsten allyl nitrosyl complex. Journal of Saudi Chemical Society Vol. 21, no. 5 (Jul. 2017), pp.558-562.
https://search.emarefa.net/detail/BIM-781827
American Medical Association (AMA)
Lee, Richmond& Tan, Davin& Liu, Chaoli& Li, Huaifeng& Guo, Hao& Shyue, Jing Jong…[et al.]. DFT mechanistic study of the selective terminal C-H activation of n-pentane with a tungsten allyl nitrosyl complex. Journal of Saudi Chemical Society. 2017. Vol. 21, no. 5, pp.558-562.
https://search.emarefa.net/detail/BIM-781827
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 561-562
Record ID
BIM-781827