Physical mechanism of special type photoinduced charge transfer in one-photon and two-photon absorption of Mobius rings

In this work, the monomers and dimers of the Mobius ring were studied using density functional theory (DFT), symmetric matching perturbation theory (SAPT) and various excited state wave function analysis methods. The one-photon and two-photon absorption and their charge transfer excitation characteristics of the Mobius ring were qualitatively and quantitatively analyzed. The exchange-related induced super-exchange charge transfer, charge sequence transfer and local excitation-enhanced charge transfer were analyzed and discussed. The relationship between the super-exchange action and the transition distance and the degree of electron hole density separation is obtained. A mechanism to enhance charge transfer excitation was discovered during the two-photon transition.