Synthesis and characterization of [S2MoS2Cu(n-SPhF)]2 −(n = o, m, p) clusters: Potential 19F-NMR structural probes for Orange Protein

• Analogous Mo–Cu–fluorinated–thiolate compounds of ORP cluster were synthesized.
• New compound can be used as probe to locate the metal-cofactor pocket of the ORP.
• 19F-NMR signal of the synthesized compounds is influenced by the local environment.

Three fluorinated Mo–Cu–thiolate isomers, [Ph4P]2[S2MoS2Cu(n-SPhF)], [n-SPhF = 2-fluorothiophenol (1a)], 3-fluorothiophenol (1b), and 4-fluorothiophenol (1c)] were synthesized and spectroscopically characterized. The 19F-NMR signal of the fluorine atom in the benzene has different chemical shift for each isomer, which is highly influenced by the local environment that can be manipulated by different solvents and solutes. The fluorine-19 chemical shift is an advantageous NMR structural probe in alternative to 1H-NMR [B.K. Maiti, T. Avilés, M. Matzapetakis, I. Moura, S.R. Pauleta, J.J.G. Moura, Eur. J. Inorg. Chem. (2012) 4159.], that can be used to provide local information on the pocket of the metal cluster in the Orange Protein (ORP).

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