Multi-scale computational study of the [2]catenane molecular electronic switch

Yong-Hoon Kim

Korea Institute for Advanced Study

I will present a multi-scale computational study of Stoddart-Heath-type [2]catenane and [2]rotaxane molecular electronic switches, a ring-shape backbone with two active sites, tetrathiafulvalene (TTF) and 1,5-dioxynaphthalene (DNP) encircled by a cyclobis-(paraquat-p-phenylene) (CBPQT₄⁺) ring. The experimental observation of the switching behavior is analyzed based on the movement of the frontier molecular orbital levels of TTF or DNP site by CBPQT₄⁺ encircling.  Several constraints for the realization of a molecular electronic switch will be deduced.