Quantum chemical design of near-infrared retinal-based pigments and evaluating their vibronic/electronic properties

Abstract

Some retinal base structures with controlled properties in near-infrared excitation energy are proposed. The electronic and structural properties of the new derivatives are analyzed using density functional theory methods. There is a possibility of changing the photo-switching property of our proposed pigments in the effect of the added functional groups and the electrostatic interactions with the environment. A development concept in the future is the design of material with controlled and desirable properties. Accordingly, some newly appeared materials in this work could be good candidates for biological objects, as their absorption energy shifts to less than 1.91 eV.