The geometrical optimization and estimation of the electronic structure for Mono-1, Mono-3′, Mono-3′′ (fig. S11D), and Mono-4 were carried out using the Gaussian 09 program (version 9.6). The structure was optimized without any symmetry constraint. The 6-31G(d) basis set and B3LYP hybrid exchange-correlation functional were used. Visualization of the molecular orbitals was performed using GaussView 5.0.8 software.

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