Hypsochromic solvent shift of the charge separation band in ionic donor-acceptor Li⁺@C₆₀⊂[10]CPP

Area of Science:

• Computational chemistry
• Supramolecular chemistry
• Photochemistry

Background:

• Photoinduced electron transfer (PET) is crucial in supramolecular systems.
• Understanding solvent effects on PET is vital for designing functional materials.

Purpose of the Study:

• To computationally investigate PET in C60⊂[10]CPP and Li+@C60⊂[10]CPP supramolecules.
• To analyze excited states and identify anomalous solvent effects.

Main Methods:

• Density Functional Theory (DFT) and Time-Dependent DFT (TDDFT) computational approaches.
• Analysis of excited states and electronic properties.

Main Results:

• The Li+@C60⊂[10]CPP system displays anomalous solvent effects.
• Polar solvents destabilize the charge-separated states in this system.

Conclusions:

• The findings highlight unique electronic behavior in lithium-ion-doped supramolecular systems.
• This work provides insights into designing systems with controlled solvent interactions for PET.