ABSTRACT
A proton-electron coupling inorganic complex [Co(Hbim)(C6H4O2)(NH3)2]2 (Hbim = 2,2’-biimidazolate) and its derivatives that can be used as a new optically durable molecular switch were theoretically designed in the framework of density functional and ab initio spin-orbit CI theory. Theoretically predicted infrared spectra of [Co(Hbim)(C6H4O2)(NH3)2]2 showed that a strong peak of NH stretching vibration is observed at 2690, 2120, and 2770 cm-1 in stable 1Ag, 5A,, and 9Ag states, respectively. The apparent red shift of the NH stretching vibration band in the 5Ai state make it possible to distinguish the electronic state from others (1Ag and 9Ag). This means that the complex can be used as a molecular level switch whose memory can be stably read by IR light without any photoreaction process; namely, without memory degradation. The electronic structure and further extension of the molecular function are discussed.
