DFT Mechanistic Study of the Selective Terminal C-H Activation of n-Pentane with a Tungsten Allyl Nitrosyl Complex

Richmond Lee, Davin Tan, Chaoli Liu, Huaifeng Li, Hao Guo, Jing-Jong Shyue, Kuo-Wei Huang

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

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 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.
Original languageEnglish (US)
Pages (from-to)558-562
Number of pages5
JournalJournal of Saudi Chemical Society
Volume21
Issue number5
DOIs
StatePublished - Jan 17 2017

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