Optical and Electronic Properties of Molecular Systems Derived from Rhodanine

TL;DR

This study investigates the optical and electronic properties of rhodanine-based molecular systems, revealing their charge transfer characteristics and solvent effects, with implications for organic photovoltaic applications.

Contribution

It provides a detailed analysis of the electronic transitions, solvent effects, and charge transport hierarchy of rhodanine derivatives, highlighting their potential in organic electronics.

Findings

Electronic absorption involves intramolecular charge transfer.

Solvent presence causes bathochromic shifts in absorption.

Certain molecules show better hole transport capabilities.

Abstract

Push-Pull functional compounds consisting of dicyanorhodanine derivatives have attracted a lot of interest because their optical, electronic, and charge transport properties make them useful as building blocks for organic photovoltaic implementations. The analysis of the frontier molecular orbitals shows that the vertical transitions of electronic absorption are characterized as intramolecular charge transfer; furthermore, we show that the analyzed compounds exhibit bathochromic displacements when comparing the presence (or absence) of solvent as an interacting medium. In comparison with materials defined by their energy of reorganization of electrons (holes) as electron (hole) transporters, we find a transport hierarchy whereby the molecule (Z)-2-((1,1-Dicyanomethylene)-5-(4-dimethylamino)benzylidene)-1,3-thiazol-4 is better at transporting holes than molecule (Z)-2-((1,1-Dicyanomethylene)-5-(tetrathiafulvalene-2-ylidene)-1,3-thiazol-4.