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1. DFT study of inter-ring haptotropic rearrangement in CpRu+ complexes of polycyclic aromatic ligands

Author

Franck Gam, Kirill V. Zaitsev, Mikhail S. Nechaev, Jean-Yves Saillard, Yuri F. Oprunenko, Igor P. Gloriozov, Lomonosov Moscow State University (MSU), A.V. Topchiev Institute of Petrochemical Synthesis (TIPS), Russian Academy of Sciences [Moscow] (RAS), Institut des Sciences Chimiques de Rennes (ISCR), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Region Bretagne [ARED NANOCLU 9334], Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), and Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)

Subjects
Activation energy, DFT calculations, 010402 general chemistry, Ring (chemistry), 01 natural sciences, Biochemistry, law.invention, Catalysis, Inorganic Chemistry, chemistry.chemical_compound, Transition metal, law, Computational chemistry, Materials Chemistry, [CHIM.COOR]Chemical Sciences/Coordination chemistry, Physical and Theoretical Chemistry, inter-ring haptotropic rearrangement, Naphthalene, 010405 organic chemistry, Chemistry, Graphene, Organic Chemistry, Ruthenium complexes of polyaromatics, 0104 chemical sciences, 3. Good health, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Organometallic complexes of graphene
Abstract

International audience; Inter-ring haptotropic rearrangements (IRHRs) of different types are well-known phenomena in organometallic and catalytic chemistry. So far, they are reported for transition metal complexes with carbo-and heterocyclic polyaromatic hydrocarbons (PAH) of small and medium size. Here, we report DFT studies of RuCp+ shifts between neighboring six-membered rings (eta(6) reversible arrow eta(6)-IRHR) on an extra-large PAH as a model for graphene and compare it to naphthalene. Our calculations predict that eta(6) reversible arrow eta(6)-IRHRs proceed with much lower activation energy barrier of rearrangement in the case of the RuCp+ complex of eta(6)-graphene model.

Published
2019
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2. [Fp*Fc][PF6]: A remarkable non-symmetric dinuclear cation in a very stable mixed-valent state

Author

Thierry Roisnel, Mark G. Humphrey, Guillaume Grelaud, Gilles Argouarch, Frédéric Paul, Institut des Sciences Chimiques de Rennes (ISCR), Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Australian National University (ANU), G.G. thanks Region Bretagne for partial support of a PhD scholarship. The CNRS (PICS programs N° 5676 and 7106) & ANR (2010-BLAN-7191) are acknowledged for financial support. M.G.H. thanks the ARC for financial support and an Australian Professorial Fellowship., Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), and Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)

Subjects
Cyclic voltammetry, Electronic structure, 010402 general chemistry, Photochemistry, 01 natural sciences, Biochemistry, Redox, Inorganic Chemistry, Metal, chemistry.chemical_compound, Delocalized electron, Mixed-valence complex, Hexafluorophosphate, Materials Chemistry, Electronic effect, [CHIM.COOR]Chemical Sciences/Coordination chemistry, Physical and Theoretical Chemistry, Etherification of aldehydes, 010405 organic chemistry, Organic Chemistry, 0104 chemical sciences, Dinuclear complex, Ferrocene, chemistry, visual_art, visual_art.visual_art_medium, Carbonyl complex, Derivative (chemistry)
Abstract

International audience; We report herein dicarbonyl(pentamethylcyclopentadienyl)(ferroceniumyl)iron hexafluorophosphate, which contains a dimetallic cation with a remarkably stable mixed-valent (MV) structure and unexpected redox features. The electronic structure of this compound is discussed in the light of the existing Hush model, which suggests an unusually strong electronic coupling between the two iron centers, despite the non-symmetric environment of the metallic centers. End-to-end charge delocalization is not the main contributor to the extra-large stability of this MV complex, which originates from electronic effects other than the energetic difference between the two MV redox isomers (ΔG0). This open-shell derivative has also been briefly tested as a catalyst in the reductive etherification of aldehydes by hydrosilanes.

Published
2017
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3. Synthesis, reactivity, and some photochemistry of ortho-N,N-dimethylaminomethyl substituted aryl and ferrocenyl pentamethylcyclopentadienyl dicarbonyl iron complexes

Author

Frédéric Paul, Guillaume Grelaud, Gilles Argouarch, Vincent Dorcet, Thierry Roisnel, Mark G. Humphrey, Organométalliques: Matériaux et Catalyse, Institut des Sciences Chimiques de Rennes (ISCR), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Research School of Chemistry, Australian National University (ANU)-Australian National University (ANU), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Research School of Chemistry, Australian National University (ANU), G.G. thanks Region Bretagne for a scholarship. The CNRS, the Université de Rennes 1 and the ANR Blanc program (ANR 2010 BLAN 719) are acknowledged for financial support. M.G.H. thanks the Australian Research Council for an ARC Australian Professorial Fellowship. The authors are grateful to M.-C. Hautbois (IUT Rennes) for assistance in melting points measurements and for a gift of benzhydrol., Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)-Research School of Chemistry, and Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)

Subjects
010405 organic chemistry, Aryl, Organic Chemistry, Photodissociation, Crystal structure, Iron complexes, 010402 general chemistry, Photochemistry, 01 natural sciences, Biochemistry, 0104 chemical sciences, 3. Good health, Alcoholysis, Inorganic Chemistry, chemistry.chemical_compound, Ferrocene, chemistry, Materials Chemistry, Chelation, Iron complex, Reactivity (chemistry), Ferrocenes, Physical and Theoretical Chemistry, [CHIM.OTHE]Chemical Sciences/Other, Piano-stool structures
Abstract

Supplementary materials: CCDC 928736, 928273, 928738, 928275, 928274 and 928737 contain the supplementary crystallographic data for this paper. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre via http://www.ccdc.cam.ac.uk/data_request/cif; International audience; Ortho-lithiated N,N-dimethylaminomethyl ferrocene and benzyldimethylamine react with Cp*Fe(CO)2I to give the new complexes ((Cp*Fe(CO)2)-2-(CH2NMe2)C5H3)Fe(Cp) and Cp*Fe(CO)2-C6H4(o-CH2NMe2). Access to a wide variety of alkoxy-substituted complexes ((Cp*Fe(CO)2)-2-(CH2OR)C5H3)Fe(Cp) can be easily achieved by tandem quaternization/alcoholysis of ((Cp*Fe(CO)2)-2-(CH2NMe2)C5H3)Fe(Cp). Preliminary results show that chelated complexes can be obtained by displacement of one of the carbonyl ligands by photolysis. Crystal structures of ((Cp*Fe(CO)2)-2-(CH2NMe2)C5H3)Fe(Cp), ((Cp*Fe(CO)2)-2-(CH2OR)C5H3)Fe(Cp) (R = Ph, Bz, CHPh2 and d-menthyl) and [Cp*Fe(CO)2-C6H4(o-CH2NMe2)][I] are reported.

Published
2013
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