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Issue 9, 2014
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Exploring the reaction mechanism of a cationic terminal iridium methylene complex with ethyl diazoacetate, a Lewis base and dihydrogen: a quantum chemistry study

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Abstract

The mechanisms for the formation of a cationic methylene complex [(PONOP)Ir(CH2)]+ (PONOP = 2,6-bis(di-tert-butylphosphinito)pyridine) via α-hydride abstraction from a neutral methyl complex [(PONOP)Ir(CH3)] and its reactivity with ethyl diazoacetate, a Lewis base (PMe3) and dihydrogen have been studied computationally with the aid of density functional theory (DFT). The calculation results show that the η2-alkene complex can be formed via a direct C–C coupling reaction involving the methylene ligand and ethyl diazoacetate. A ylide compound is given for the reaction of this cationic methylene complex with PMe3. In addition, hydrogenolysis of the Ir[double bond, length as m-dash]CH2 moiety of this cationic methylene complex results in a hydride iridium complex. Our calculations could provide new insights into the reactivity of methylene complexes.

Graphical abstract: Exploring the reaction mechanism of a cationic terminal iridium methylene complex with ethyl diazoacetate, a Lewis base and dihydrogen: a quantum chemistry study

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Publication details

The article was received on 10 May 2014, accepted on 06 Jun 2014 and first published on 06 Jun 2014


Article type: Paper
DOI: 10.1039/C4NJ00757C
Citation: New J. Chem., 2014,38, 4115-4119

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    Exploring the reaction mechanism of a cationic terminal iridium methylene complex with ethyl diazoacetate, a Lewis base and dihydrogen: a quantum chemistry study

    X. Ye, L. Yang, Z. Wu, G. Ren, Y. Lu, T. Sun, Q. Lei, W. Fang and H. Xie, New J. Chem., 2014, 38, 4115
    DOI: 10.1039/C4NJ00757C

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