On the Endocircular Li@C System.

The endocircular Li@C is a promising system as it can form both a charge-separated donor-acceptor complex and a non-charge-separated van der waals complex. By employing the state-of-the-art equation-of-motion coupled-cluster method, our study shows that the carbon ring of this system possesses high flexibility and may undertake large distortions. Due to the intricate interaction between the guest Li cation and the negatively charged ring, this system can form several isomers possessing different ground states. The interesting electronic structure properties indicate its applicability as a catalyst candidate in the future.