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Molecules
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C-H Bond Activation and Functionalization
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C-H Bond Activation and Functionalization

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Organic Chemistry".

Deadline for manuscript submissions: closed (30 May 2015) | Viewed by 23538

Special Issue Editor

Prof. Dr. Michael Findlater

E-Mail Website
Guest Editor
Department of Chemistry, Texas Tech University, Box 41061, Lubbock, TX, USA
Interests: catalysis; organic synthesis; organometallics; iron and cobalt chemistry; CH activation

Special Issue Information

Dear Colleagues,

The last three decades have witnessed remarkable progress in our understanding of the underlying principles involved in C-H bond activation and functionalization employing transition metal complexes. The applications of C-H activation are almost as varied as the number of researchers actively involved in the field. Not only is the functionalization of CH bonds central to the transformation of simple hydrocarbons into higher value products, but control over product site- and stereoselectivity has allowed applications in complex targets, such as natural products and pharmacologically active agents, to become commonplace. Exciting new advances are being reported with increasing regularity and it is clear the field is continuing to expand. The impact that C-H functionalization can impart to chemical synthesis is potentially revolutionary.

This Special Issue welcomes the submission of papers based on original research that describe the activation of CH bonds, utilizing transition metal elements, in synthetically valuable organic transformations or in the area of mechanistic studies, including stoichiometric processes.

Prof. Dr. Michael Findlater
Guest Editor

Prof. Dr. Michael Findlater

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.


Keywords

  • synthetic applications
  • catalysis
  • C-H activation
  • enantioselective catalytic processes
  • small-molecule functionalization
  • transition metals
  • organometallics

Published Papers (3 papers)

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Research

3743 KiB  
Article
Isomerization of Internal Alkynes to Iridium(III) Allene Complexes via C–H Bond Activation: Expanded Substrate Scope, and Progress towards a Catalytic Methodology
by Neha Phadke and Michael Findlater
Molecules 2015, 20(11), 20195-20205; https://doi.org/10.3390/molecules201119686 - 10 Nov 2015
Cited by 4 | Viewed by 8137
Abstract
The synthesis of a series of allene complexes (POCOP)Ir(η2-RC=.=CR’) 1b–4b (POCOP = 2,6-bis(di-tert-butylphosphonito)benzene) via isomerization of internal alkynes is reported. We have demonstrated that the application of this methodology is viable for the isomerization of [...] Read more.
The synthesis of a series of allene complexes (POCOP)Ir(η2-RC=.=CR’) 1b–4b (POCOP = 2,6-bis(di-tert-butylphosphonito)benzene) via isomerization of internal alkynes is reported. We have demonstrated that the application of this methodology is viable for the isomerization of a wide variety of alkyne substrates. Deuterium labeling experiments support our proposed mechanism. The structures of the allene complexes 1b–4b were determined using spectroscopic data analysis. Additionally, the solid-state molecular structure of complex 2b was determined using single crystal X-ray diffraction studies and it confirmed the assignment of an iridium-bound allene isomerization product. The rates of isomerization were measured using NMR techniques over a range of temperatures to allow determination of thermodynamic parameters. Finally, we report a preliminary step towards developing a catalytic methodology; the allene may be liberated from the metal center by exposure of the complex to an atmosphere of carbon monoxide. Full article
(This article belongs to the Special Issue C-H Bond Activation and Functionalization)
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1008 KiB  
Article
Iridium-Catalysed ortho-Directed Deuterium Labelling of Aromatic Esters—An Experimental and Theoretical Study on Directing Group Chemoselectivity
by Jennifer Devlin, William. J. Kerr, David M. Lindsay, Timothy J. D. McCabe, Marc Reid and Tell Tuttle
Molecules 2015, 20(7), 11676-11698; https://doi.org/10.3390/molecules200711676 - 25 Jun 2015
Cited by 28 | Viewed by 7234
Abstract
Herein we report a combined experimental and theoretical study on the deuterium labelling of benzoate ester derivatives, utilizing our developed iridium N-heterocyclic carbene/phosphine catalysts. A range of benzoate esters were screened, including derivatives with electron-donating and -withdrawing groups in the para- [...] Read more.
Herein we report a combined experimental and theoretical study on the deuterium labelling of benzoate ester derivatives, utilizing our developed iridium N-heterocyclic carbene/phosphine catalysts. A range of benzoate esters were screened, including derivatives with electron-donating and -withdrawing groups in the para- position. The substrate scope, in terms of the alkoxy group, was studied and the nature of the catalyst counter-ion was shown to have a profound effect on the efficiency of isotope exchange. Finally, the observed chemoselectivity was rationalized by rate studies and theoretical calculations, and this insight was applied to the selective labelling of benzoate esters bearing a second directing group. Full article
(This article belongs to the Special Issue C-H Bond Activation and Functionalization)
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Graphical abstract

719 KiB  
Communication
Chlorination of (Phebox)Ir(mesityl)(OAc) by Thionyl Chloride
by Meng Zhou and Alan S. Goldman
Molecules 2015, 20(6), 10122-10130; https://doi.org/10.3390/molecules200610122 - 01 Jun 2015
Cited by 1 | Viewed by 7450
Abstract
Pincer (Phebox)Ir(mesityl)(OAc) (2) (Phebox = 3,5-dimethylphenyl-2,6-bis(oxazolinyl)) complex, formed by benzylic C-H activation of mesitylene (1,3,5-trimethylbenzene) using (Phebox)Ir(OAc)2OH2 (1), was treated with thionyl chloride to rapidly form 1-(chloromethyl)-3,5-dimethylbenzene in 50% yield at 23 °C. A green species [...] Read more.
Pincer (Phebox)Ir(mesityl)(OAc) (2) (Phebox = 3,5-dimethylphenyl-2,6-bis(oxazolinyl)) complex, formed by benzylic C-H activation of mesitylene (1,3,5-trimethylbenzene) using (Phebox)Ir(OAc)2OH2 (1), was treated with thionyl chloride to rapidly form 1-(chloromethyl)-3,5-dimethylbenzene in 50% yield at 23 °C. A green species was obtained at the end of reaction, which decomposed during flash column chromatography to form (Phebox)IrCl2OH2 in 87% yield. Full article
(This article belongs to the Special Issue C-H Bond Activation and Functionalization)
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