In Silico Investigation for the Design of Redox Based Molecular Switch

Molecular simulation based on density functional theory was performed on the structure of anthraquinone, pentacenequinone, heptacenequinone and their dianions. The HOMO–LUMO gap, excitation energy and absorption wavelength were calculated to examine the switching action of molecules via two electron OX/RED reaction. Drastic change has been found in HOMO–LUMO gap, excitation energy and absorption wavelength of neutral molecules and their dianions. It has been observed that these three poly-acenes based organic molecules are very auspicious for the design and manufacturing of redox-active molecular switches.