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. 2021 Jul 29;27(48):12284–12288. doi: 10.1002/chem.202101573

Figure 2.

Figure 2

Comparison of the DFT‐calculated HOMOs and LUMOs [B3LYP, def2TZVP] of 3 a* to 3 b* (TIPS‐substituents were replaced by TMS‐substituents).