Driving Forces for Covalent Assembly of Porphyrins by Selective C–H Bond Activation and Intermolecular Coupling on a Copper Surface

Computational Physics Group

Andrea Floris, Sam Haq, Mendel In’t Veld, David B. Amabilino, Rasmita Raval, and Lev Kantorovich, J. Am. Chem. Soc., 2016, 138 (18), pp 5837–5847 

covalent_assemblyAbstract

Recent synthesis of covalent organic assemblies at surfaces has opened the promise of producing robust nanostructures for functional interfaces. To uncover how this new chemistry works at surfaces and understand the underlying mechanisms that control bond-breaking and bond-making processes at specific positions of the participating molecules, we study here the coupling reaction of tetra(mesityl)porphyrin molecules, which creates covalently connected networks on the Cu(110) surface by utilizing the 4-methyl groups as unique connection points. Using scanning tunneling microscopy (STM), state-of-the-art density functional theory (DFT), and Nudged Elastic Band (NEB) calculations, we show that the unique directionality of the covalent bonding is found to stem from a chain of highly selective C–H activation and dehydrogenation processes, followed by specific…

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