Dataset for "Photo-Chlorination of Linear Alkanes with 2-Position Selectivity Using a Metal-Organic Layer Catalyst"

summary of the paper: Controlling regioselectivity in activating C−H bonds in linear alkanes is challenging, as their multiple secondary C−H bonds have quite similar dissociation energies with no functional groups to differentiate between the bonds. Here, we coupled ligand-to-metal charge transfer (LMCT)-based radical generation center and amide functional group on a tailor-designed metal-organic layer (MOL) material. We achieved efficient photo-chlorination of linear alkanes with 2-position selectivity. For example, with n-hexane as the substrate, 2-chloro-n-hexane was obtained with 85% selectivity and a turnover number of 2200 in 8 hours, together with a high apparent quantum yield of ~7% at room temperature. Mechanistic experiments suggested that the chlorine generation and the installation of an amide group are important for the orchestration of the reactivity and the selectivity. <br> summary of the dataset: including NMR spectra, various data for material characterization, and ultrafast spectroscopy.