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. 2024 Oct 11;63(43):20600–20616. doi: 10.1021/acs.inorgchem.4c03257

Figure 1.

Figure 1

From left to the right: Kohn–Sham HOMO orbital of COSAN, COSAN-azide (light blue and dark blue are referred to regions in which the HOMO function is negative and positive, respectively), and examples of the IBO orbitals (see the Computational Details section) classified as the 2c–2e (pink) pattern and 3c–2e (blue) pattern.