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Journal ArticleDOI

Electrochemical, Magnetic, and Electrical Properties of α,ω-Capped Sexithiophene Films. Part 3. Conduction in Poly(bis-terthienyl-B)s (B = Ethane, Disulfide, Diacetylene, Acetylene, Ethylene)

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TLDR
In this article, the same authors showed that conduction proceeds without the help of the links via a direct redox hopping between sexithiophene blocks of adjacent polymer chains, and that the polymers obtained are characterized by cyclic voltammetry, EQCM, UV−vis, and FTIR spectroscopy, in situ ESR and in situ conductivity.
Abstract
Electrochemical oxidation of bis-terthienyl-B (B = ethane, disulfide, diacetylene, acetylene, ethylene) has been investigated. Monomers without and with 3,3′′-dialkylsubstitution are regularly coupled to polymers alternating sexithiophene and B moieties. The corresponding terthienyl homopolymers have also been produced for comparison. The polymers obtained are characterized by cyclic voltammetry, EQCM, UV−vis, and FTIR spectroscopy, in situ ESR and in situ conductivity. The conductivities of p-doped polymers with ethane or disulfide bridges fall in a narrow range (1−5 × 10−2 S cm−1) and are practically the same as those of α,ω-dimethylsexithiophene (1 × 10−2 S cm−1), suggesting that conduction proceeds without the help of the links via a direct redox hopping between sexithiophene blocks of adjacent polymer chains. In the cases of diacetylene and acetylene, conduction changes from redox to bipolaron-type but only in the case of ethylene the conductivity jumps to high values (1−5 S cm−1) corresponding to th...

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Poly(disulfide)s

TL;DR: The review is moving from fascinating basic studies including photoinduced metathesis, polycatenanes and polyrotaxanes to applications in biosupramolecular systems such as micelles, membranes, tubes, gels, carriers, pores, sensors, catalysts and photosystems.
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High Charge Carrier Mobility, Low Band Gap Donor–Acceptor Benzothiadiazole-oligothiophene Based Polymeric Semiconductors

TL;DR: In this paper, a series of benzothiadiazole oligothiophene and oligo(thienylene vinylene) donor-acceptor (D-A) copolymers were synthesized and characterized.
Journal ArticleDOI

Buta-1,3-diyne-Based π-Conjugated Polymers for Organic Transistors and Solar Cells

TL;DR: In this article, the authors reported the synthesis and characterization of new alkyl-substituted 1,4-di(thiophen-2-yl)buta-1,3-diyne (R-DTB) donor building blocks, based on the −C≡C-C−C-c−C− conjugative pathway, and their incorporation with thienyl-diketopyrrolopyrylopyryrrole (R′-TDPP) acceptor units into π-conjug
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Oligothiophene Tetracyanobutadienes: Alternative Donor−Acceptor Architectures for Molecular and Polymeric Materials†

TL;DR: In this article, the electron acceptors attached to dibutylterthiophene are compared to other electron acceptor molecules, including dicyanovinyl (DCV) and tricyanivinyl (TCV), and density functional theory calculations are used to explain the electronic and redox properties of the materials.
References
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Journal ArticleDOI

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

TL;DR: In this article, the unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio using DFT, MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set.
Journal ArticleDOI

A New Mixing of Hartree-Fock and Local Density-Functional Theories

TL;DR: In this article, a new coupling of Hartree-Fock theory with local density functional theory was proposed to improve the predictive power of the Hartree−Fock model for molecular bonding, and the results of tests on atomization energies, ionization potentials, and proton affinities were reported.
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Density-Functional Theory for Time-Dependent Systems

TL;DR: In this article, a time-dependent version of density functional theory was proposed to deal with the non-perturbative quantum mechanical description of interacting many-body systems moving in a very strong timedependent external field.
Journal ArticleDOI

Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements

TL;DR: In this article, the 631G* and 6 31G* basis sets were extended through the second-row of the periodic table and the Hartree-Fock wave functions were used to obtain the equilibrium geometries for one-heavy-atom hydrides.
Journal ArticleDOI

High-efficiency solution processable polymer photovoltaic cells by self-organization of polymer blends

TL;DR: In this article, the authors report highly efficient polymer solar cells based on a bulk heterojunction of polymer poly(3-hexylthiophene) and methanofullerene.
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