Time-Dependent Density Functional Computations of the Spectrochemical Properties of Dithiolodithiole and Thiophene Electrochromic Systems
نویسندگان
چکیده
The importance of organic electrochromic materials has grown considerably in recent decades due to their application in smart window, automotive, and aircraft technologies. Theoretical prediction of the optical properties should contribute to their better characterization and help the explanation of the experimental data. By using various exchange-correlation functionals, we show how density functional theory (DFT) and the related time-dependent formulation (TDDFT) are able to correctly reproduce the spectrochemical properties of dithiolodithiole and thiophene organic electrochromic systems.
منابع مشابه
Theoretical Study on Structure and Electronic Properties of Aniline-5-Membered Heterocyclic Co-oligomers
With the aim of exploring the electronic and optical properties of some interesting conductive copolymers in view of potential applications, a regular oligomer systems made of aniline and three reference heterocyclic compounds (pyrrole, thiophene and furan) are studied using density functional theory (DFT) and time dependent density functional theory (TDDFT) calculations at B3LYP/6-31+G(d,p) le...
متن کاملStructural Characteristics and Reactivity Relationship of some Thiophene Derivatives
ABSTRACT The application of many hetero-aromatic compounds in pharmaceutical and dye industries make the theoretical study of their dipole moment (µ) oscillator strength (f) and other photo-physical properties worthwhile. These properties determine the solubility of many compounds; predict the relationship between their structures, properties and performance. The f, µ, α, transition dipole mome...
متن کاملDithiolodithiole as a building block for conjugated materials.
The development of new conjugated organic materials for dyes, sensors, imaging, and flexible light emitting diodes, field-effect transistors, and photovoltaics has largely relied upon assembling π-conjugated molecules and polymers from a limited number of building blocks. The use of the dithiolodithiole heterocycle as a conjugated building block for organic materials is described. The resulting...
متن کاملInvestigation of Structural and Optoelectronic Properties of Sc2O3 Nanoclusters: A DFT Study
In this manuscript, density functional theory was used to explore structural, vibrational and optical properties of the (Sc2O3)n (n=1-5) cluster systems using DFT/B3LYP/LanL2DZ level of computation. Different stable isomers were obtained and numerous chemical parameters such as HOMO-LUMO gap, ionization potential and electron affinity were calculated successfully. Stability of the clusters was ...
متن کاملStructural and Electronic Properties of Novel π-Conjugated Aniline-based Oligomers: A Computational Study
Density functional theory (DFT) and time dependent DFT (TD-DFT) calculations were carried out for the oligomers of 3, 4- Ethylenedioxythiophene –Aniline (EDOT-Ani), 3, 4-Ethylenedithiafurane- Aniline (EDTF-Ani) and Thieno [3,4-b] benzene-Aniline (PITN-Ani). Structural parameters, electrical conductivity, spectral properties and electronic properties like ionization potential (IPs), (EAs), HOMO-...
متن کامل