Optical and Electronic Properties of Molecular Systems Derived from Rhodanine

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.

Bioinorganic Synthesis of Polyrhodanine Stabilized Fe3O4/Graphene Oxide in Microbial Supernatant Media for Anticancer and Antibacterial Applications

“…Due to the outstanding physicochemical properties, polyrhodanines have gained considerable attention during the last years [ 3 ]. Free electron pairs can affect the formation of some vital bonds [ 4 ]. As proven before [ 5 ], many excellent properties of magnetic nanoparticles such as low cytotoxicity, affordable and ecofriendly performance, and favorable biocompatibility made these materials a potent option for a broad range of usages [ 6 ].…”

Theoretical Characterization of Photoactive Molecular Systems Based on BODIPY-Derivatives for the Design of Organic Solar Cells

“…The geometries obtained for such most stable conformations (see supplementary section) were used as input data for the full optimization of calculations of the ground state by means of the density functional theory (DFT) with B3LYP (Becker Three-parameter Lee-Tang-Parr) exchange-correlation 30 and the base set 6-31G(d,p) to the optimization geometry of the ground state of the systems and predict the energies of frontier molecular orbital (FMO) 31,32 . The vertical excitation energies, the absorption spectrum, the oscillator strengths, and the transition dipole moment are based on the TD-DFT, using the based set CAM-B3LYP which has demonstrated its ability to predict the excitation energy and the absorption spectral of different molecules 33,34 .…”

Room temperature quantum coherence vs. electron transfer in a rhodanine derivative chromophore

“…The considered push-pull chromophore derived from Rhodanine, the Dicyanorhodanine+2formyltetratiafulvalene (D2F) complex 11,12 , has a chemical structure as shown in Fig. 1(a): it consists of a 2-formyltetratiafulvalene as the electron-donor (D) and a Dicyanorhodanine as the electron-acceptor (A) linked by Propylene.…”

“…They are at the core of light harvesting for energy production in a variety of systems; e.g., biomolecular photosynthetic complexes, biosensors, and solar cells [1][2][3][4][5][6] to name but a few. From a perspective of novel materials and technologies for solar energy conversion, organic photovoltaic (OPV) sytems have attracted significant attention [7][8][9] due to the enhancement of their power conversion efficiency (PCE) 5,6 , flexibility,manufacturing reduction costs, and high-temperature production of cells [10][11][12][13][14] . On a different facet, but complementary to this development, quantum coherence has, over the past decade, been experimentally linked to early-stage energy transfer in light harvesting photosynthetic complexes [1][2][3][4][15][16][17][18][19] ; in particular, time-resolved ultrafast optical and electronic spectroscopies have evidenced oscillations of exciton state populations lasting up to a few hundred femtoseconds, which have been attributed to quantum coherence emerging as a result of initially prepared laser pulses [1][2][3][4][15][16][17][18] .…”