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The applicability of a novel macrocyclic multi-carbonyl compound, pillar[4]quinone (P4Q), as the cathode active material for lithium-ion batteries (LIBs) was assessed theoretically. The molecular geometry, electronic structure, Li-binding thermodynamic properties, and the redox potential of P4Q were obtained using density functional theory (DFT) at the M06-2X/6-31G(d,p) level of theory. The results...
In this paper, we report a novel imino bridged pillar[5]arene derivative (P5N) for the first time. Four conformers (P5N0, P5N1, P5N12, and P5N13, arising due to the different orientation of NH bond of imino bridging group) are obtained by quantum chemical calculations at the CAM-B3LYP/6-31+G(d,p) level of theory. The geometries, energies, electronic structures, and absorption spectra of P5N conformers...
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