Computational studies on the structure and photophysical properties of photochromic oligothienoacene derivatives

Abstract

Photochromic compounds have attracted a significant amount of attention from both fundamental and practical points of views, because of their potential applications in optoelectronic devices such as optical memories, optical switches, and displays. A series of photochromic oligothienoacene derivatives containing dithienylethene moiety (photochromic unit) has been recently synthesized and shown by our group to possess luminescent and photochromic properties; the latter of which proceeds via light-induced reversible isomerization between the ring-opened and ring-closed form. Since the open form is emissive while the closed form is non-emissive, their luminescent properties are photo-switchable. Quantum mechanical calculations have been performed on the open and closed forms of this class of compounds to investigate the geometry and electronic structure of their ground state and excited states, in order to gain further insight into the photophysical properties.