Fig. 2: Synthetic routes to compounds 1-2, the molecular structures of 1-2, and the HOMO of 2. | Nature Communications

Fig. 2: Synthetic routes to compounds 1-2, the molecular structures of 1-2, and the HOMO of 2.

From: Carbon dioxide capture and functionalization by bis(N-heterocyclic carbene)-borylene complexes

Fig. 2

a Synthetic routes to the bis(NHC)-borylenes 1 and 2. b The molecular structure of 1 obtained by X-ray crystallography. Thermal ellipsoids are shown at 50% probability. All hydrogen atoms are removed for clarity. Selected bond lengths (Å) and angles (deg): B1-C1 1.508(2), B1-C8 1.509(2), B1-N1 1.5327(19), C1-B1-C8 119.28(13), C1-B1-N1 120.63(13), C8-B1-N1 120.09(13). c The molecular structure of 2 obtained by X-ray crystallography. Thermal ellipsoids are shown at 50% probability. All hydrogen atoms are removed for clarity. Selected bond lengths (Å) and angles (deg): B1-C1 1.520(3), B1-C1A 1.519(3), B1-C8 1.588(5), C1A-B1-C8 120.99(15), C1-B1-C8 120.99(15), C1-B1-C1A 118.0(3). d HOMO (−3.865 eV) of 2 (isovalue 0.06) at M06-2X/def2-TZVP level of theory.

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