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Journal articles
Organometallic chemistry of new carbon materials. Structure and dynamic behavior of group 6 metal tricabonyl complexes of graphene and perforated graphene: a DFT study
Abstract : The mechanism of inter-ring haptotropic rearrangements (IRHRs) was investigated by DFT for the tricarbonyl eta(6)-complexes of group 6 metals (M = Cr, Mo, W) of coronene (I-M), kekulene (II-M) and a model graphene (III-M). The computed eta(6),eta(6)-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 (Delta G approximate to 20-25 kcal mol(-1)vs. approximate to 30 kcal mol(-1)). The barrier is further lowered in the case of the model graphene complex III-Cr (Delta G approximate to 13 kcal mol(-1)). An even lower barrier is found for III-Mo (Delta G approximate to 10 kcal mol(-1)), whereas it slightly increases for III-W (Delta G approximate to 14 kcal mol(-1)).
Cited literature [75 references]
https://hal-univ-rennes1.archives-ouvertes.fr/hal-02438561
Contributor : Laurent Jonchère <>
Submitted on : Tuesday, February 11, 2020 - 5:22:48 PM
Last modification on : Tuesday, January 12, 2021 - 4:47:14 PM
Long-term archiving on: : Tuesday, May 12, 2020 - 4:02:19 PM
Contributor : Laurent Jonchère <>
Submitted on : Tuesday, February 11, 2020 - 5:22:48 PM
Last modification on : Tuesday, January 12, 2021 - 4:47:14 PM
Long-term archiving on: : Tuesday, May 12, 2020 - 4:02:19 PM
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