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Organometallic chemistry of new carbon materials. Structure and dynamic behavior of group 6 metal tricabonyl complexes of graphene and perforated graphene: a DFT study

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Abstract

The mechanism of inter-ring haptotropic rearrangements (IRHRs) was investigated by DFT for the tricarbonyl η6-complexes of group 6 metals (M = Cr, Mo, W) of coronene (I-M), kekulene (II-M) and a model graphene (III-M). The computed η66-IRHR activation barriers in the middle size PAHs I-M and II-M were calculated to be substantially lower than those in the case of complexes of relatively small size PAHs such as naphthalene chromium tricarbonyl (ΔG# ≈ 20–25 kcal mol−1 vs. ≈ 30 kcal mol−1). The barrier is further lowered in the case of the model graphene complex III-CrG# ≈ 13 kcal mol−1). An even lower barrier is found for III-MoG# ≈ 10 kcal mol−1), whereas it slightly increases for III-WG# ≈ 14 kcal mol−1).

Graphical abstract: Organometallic chemistry of new carbon materials. Structure and dynamic behavior of group 6 metal tricabonyl complexes of graphene and perforated graphene: a DFT study

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Publication details

The article was received on 29 Apr 2019, accepted on 16 Oct 2019 and first published on 16 Oct 2019


Article type: Paper
DOI: 10.1039/C9NJ02187F
New J. Chem., 2019, Advance Article

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    Organometallic chemistry of new carbon materials. Structure and dynamic behavior of group 6 metal tricabonyl complexes of graphene and perforated graphene: a DFT study

    N. S. Zhulyaev, I. P. Gloriozov, M. S. Nechaev, F. Gam, Yu. F. Oprunenko and J.-Y. Saillard, New J. Chem., 2019, Advance Article , DOI: 10.1039/C9NJ02187F

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