Compound 1b

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Compound data: CIF

Synthetic procedure: See article for the definitive version of this procedure and for full experimental details.

A suspension of ^MesTpTl (0.293 g, 0.379 mmol) and CuCl₂ (51.0 mg, 0.379 mmol) in 5 mL CH₂Cl₂ was stirred at room temperature for 4 h. The white suspension slowly gave way to a dark red solution. The resulting solution was filtered over Celite, then added to triethylamine (53.0 µL, 0.379 mmol) and Ph₃CSH (0.104 g, 0.379 mmol) at -40 ºC. The solution was kept at -40 ºC for overnight after which dark blue crystals were formed and were isolated to give 0.227 g (66% yield) of product. EPR (Toluene, 80K): g₁ = 2.164, g₂ = 2.053, g₃ = 2.053, A₁(Cu) = 245 MHz, A₂(Cu) = A₃(Cu) = 20 MHz, Anal. Calcd. for C₅₅H₅₅B₁Cu₁N₆S₁: C, 72.87; H, 6.12; N, 9.27. Found: C, 72.41; H, 6.06; N, 9.54. Four solutions of MesTpCu-SCPh₃ (1b) were made by dissolving crystals in CH₂Cl₂ in varying concentrations, 0.31 mM, 0.29 mM, 0.28 mM, 0.26 mM to determine value of λ_max and molar absorptivity for 1b (Supplementary Figure S1). Construction of a Beer’s Law plot (A_635nm vs. [1b]) shown in Supplementary Figure S1 gave λ_max = 635 nm, ε = 6880 M^-1cm^-1 for ^MesTpCu-SCPh₃ (1b).