A MOLECULAR SWITCH INVOLVING LARGE CONFORMATIONAL-CHANGES - A THEORETICAL-STUDY

Ab initio and semi-empirical calculations on a supramolecular structur e consisting of the electron acceptor molecule bianthrone covalently l inked to the electron donor molecule 2,3-dimethyl-6-alkyl-1,4-dithiafu lven are prensented. The molecule may act as a molecular switch and ca lculations show that a charge transfer state is involved in the initia l stage of the switch process. The charge recombination process is cal culated to occur early in the switching process. Experimental data sup ports this interpretation and calculations are used as a guideline for synthetic strategies leading to molecules with improved switching pro perties.