Fig. 3: Synthesis and characterization of acyl bismuthanes. | Nature Communications

Fig. 3: Synthesis and characterization of acyl bismuthanes.

From: Diaryl Bismuthides and Acyl Bismuthanes Enable Visible-Light-Induced Reversible Carbon Monoxide Insertion and Extrusion

Fig. 3: Synthesis and characterization of acyl bismuthanes.The alternative text for this image may have been generated using AI.

a Synthesis of acyl bismuthanes 9 and 10. crypt = [2.2.2]cryptand, THF = tetrahydrofuran, rt = room temperature, Mes = mesityl = 2,4,6-trimethylphenyl. b Molecular structures of compounds 9 (orthorhombic space group P212121, Z = 4) and 10 (orthorhombic space group Pbca, Z = 8) in the solid state. Displacement ellipsoids are shown at the 50% level. Hydrogen atoms are omitted for clarity. Selected bond lengths (Å) and angles (°): 9, Bi1−C1/14, 2.233(6)/2.245(6), Bi1−C15, 2.389(5), C15−O1, 1.196(7), C1−Bi1−C14, 92.5(2), C1/14−Bi1−C15, 88.9(2)/89.3(2); 10, Bi1−C1/10, 2.273(4)/2.273(5), Bi1−C11, 2.405(5), C11−O1, 1.211(7), C1−Bi1−C10, 101.80(17), C1/10−Bi1−C11, 87.94(16)/104.96(17). c UV/vis spectrum of 9 in CH2Cl2 (0.99 mm) and results from (TD)-DFT calculations (see text; isovalue = 0.03) performed at the ZORA-BLYP-D3(BJ)/TZ2P in THF (COSMO) level of theory. UV/vis = ultraviolet-visible, exp. = experimental, TD-DFT = time-dependent density functional theory, HOMO = highest occupied molecular orbital, LUMO = lowest unoccupied molecular orbital.

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