Search results for "Terthiophene"
showing 8 items of 8 documents
Poly(naphthalenediimidequaterthiophene):Poly(hexyilthiophene) Heterojunctions. Efficient Polymer-to-Polymer Electron Transfer Interfaces
2013
Organic thin films solar cells and plastic solar cells [1] have attracted the attention of the scientific community especially as regards the performance of new conjugated polymers including their interfaces [2-4]. In this work, poly(naphthalenediimidequaterthiophene) (PNDIT4) and poly(hexyilthiophene) (P3HT) have been employed, for the first time, for engineering planar and bulk heterojunctions by the synergetic use of two techniques: electropolymerization and layer by layer deposition. Electropolymerization has been used for obtaining PNDIT4 thin films on transparent ITO/PET electrodes, starting from the synthesized monomer. Inverse Langmuir-Schaefer technique has been employed for deposi…
Ab initio conformational study of 2,2′:5′,2″-terthiophene
1996
Abstract The conformers of 2,2′:5′,2″-terthiophene were determined through ab initio MO full geometry optimization with a 6-31G * basis set. Different minima were found corresponding to twisted anti, anti, syn, anti and syn, syn structures. An estimate of the interconversion rate between conformers was performed.
Spectroscopic and theoretical study of the molecular and electronic structures of a terthiophene-based quinodimethane.
2004
The UV/Vis, infrared absorption, and Raman scattering spectra of 3',4'-dibutyl-5,5"-bis(dicyanomethylene)-5,5"-dihydro-2,2':5',2"-terthiophene have been analyzed with the aid of density functional theory calculations. The compound exhibits a quinoid structure in its ground electronic state and presents an intramolecular charge transfer from the terthiophene moiety to the C(CN)2 groups. The molecular system therefore consists of an electron-deficient terthiophene backbone end-capped with electron-rich C(CN)2 groups. The molecule is characterized by a strong absorption in the red, due to the HOMO-->LUMO pi-pi* electronic transition of the terthiophene backbone that shifts hypsochromically on …
UV–Vis, IR, Raman and theoretical characterization of a novel quinoid oligothiophene molecular material
2003
A quinoid-type oligothiophene, 3 0 ,4 0 -dibutyl-5,5 00 -bis(dicyanomethylene)-5,5 00 -dihidro-2,2 0 :5 0 ,2 00 -terthiophene, which can be viewed as an analog of TCNQ, has been investigated by spectroelectrochemistry and density functional theory calculations, in its neutral and dianionic states. Electrochemical data show that the molecule can be both reduced and oxidized at relatively low potentials. Upon reduction, both experiments and theory agree well with the generation of a dianionic charged species. The model shows that the electronic structure of the dianion is consistent with two anionic dicyanomethylene groups attached to a central terthienyl spine having an aromatic structure. T…
Ab Initio Modeling of Donor–Acceptor Interactions and Charge-Transfer Excitations in Molecular Complexes: The Case of Terthiophene–Tetracyanoquinodim…
2015
This work presents a thorough quantum chemical study of the terthiophene-tetracyanoquinodimethane complex as a model for π-π donor-acceptor systems. Dispersion-corrected hybrid (B3LYP-D) and double hybrid (B2PLYP-D), hybrid meta (M06-2X and M06-HF), and recently proposed long-range corrected (LC-wPBE, CAM-B3LYP, and wB97X-D) functionals have been chosen to deal with π-π intermolecular interactions and charge-transfer excitations in a balanced way. These properties are exhaustively compared to those computed with high-level ab initio SCS-MP2 and CASPT2 methods. The wB97X-D functional exhibits the best performance. It provides reliable intermolecular distances and interaction energies and pre…
A Theoretical Study on the Low-Lying Excited States of 2,2′:5′,2′′-Terthiophene and 2,2′:5′,2′′:5′′,2′′′-Quaterthiophene
2005
The nature and properties of the low-lying singlet and triplet valence excited states of 2,2':5',2-terthiophene (terthiophene) and 2,2':5',2:5,2'-quictterthiophene (tetrdthiophene) are discussed on the basis of high-level ab initio. computations. The spectrascopic features determined experimentally for short α-oligothiophenes are rationalised on theoretical grounds. Special attention is devoted to the nonradiative decay process through intersystem crossing (ISC) from the singlet to the triplet manifold, which is known to be relatively less efficient in tetrathiophene. Along the geometry relaxation of the S 1 state of terthiophene, the S' 1 and T 2 states become degenerate, which leads. to a…
In-situ synthesis of thiophene-based multifunctional polymeric networks with tunable conductivity and high photolithographic performance
2017
Abstract Design of novel multifunctional polymeric materials combining electrically conducting properties with patterning capability is a significant challenge in materials science. Herein, we report on the synthesis of multifunctional interpenetrating polymer networks (IPN) by the in-situ oxidative polymerization of thiophene-based monomers with Cu(ClO 4 ) 2 inside a novolac-based photoresist. The resulting IPNs show conductivities up to 20 S/cm depending on the monomer properties. Among them, 3,3‴-Dihexyl-2,2’:5′,2’’:5″,2‴-quaterthiophene (DH4T) is chosen because it has the largest conjugation length and excellent solubility in organic solvents. Moreover, it renders a low percolation thre…
Electronic Spectra of 2,2‘-Bithiophene and 2,2‘:5‘,2‘ ‘-Terthiophene Radical Cations: A Theoretical Analysis
2001
Analysis of the electronic spectra of 2,2‘-bithiophene and 2,2‘:5‘,2‘ ‘-terthiophene radical cations has been performed by using multiconfigurational second-order perturbation theory (CASPT2). Atomic natural orbital (ANO) type basis sets of split valence quality, including polarization functions on all heavy atoms, have been used. In agreement with experimental data, in the energy range below the lowest optically allowed transition of the respective neutral system, theoretical results predict two main absorption bands for both cations. The 22Au and 32Au states computed at 1.94 and 2.80 eV, respectively, are related to the corresponding band maxima recorded for bithiophene cation. The 12B1 s…