Naphthyl end-capped quarterthiophene: A simple organic semiconductor with high mobility and air stability

An organic semiconductor that can be mass produced is synthesized by end-capping quaterthiophene with naphthyl units (NaT4). An organic thin-film transistor (OTFT, see figure) has been fabricated using this organic semiconductor, and exhibits stability under ambient conditions with a mobility of up to 0.40 cm(2) V-1 s(-1).

Ambipolar organic field-effect transistors with air stability, high mobility, and balanced transport

Ambipolar organic field-effect transistors (OFETs) based on the organic heterojunction of copper-hexadecafluoro-phthalocyanine (F16CuPc) and 2,5-bis(4-biphenylyl) bithiophene (BP2T) were fabricated. The ambipolar OFETs eliminated the injection barrier for the electrons and holes though symmetrical Au source and drain electrodes were used, and exhibited air stability and balanced ambipolar transport behavior. High field-effect mobilities of 0.04 cm(2)/V s for the holes and 0.036 cm(2)/V s for the electrons were obtained. The capacitance-voltage characteristic of metal-oxide-semiconductor (MOS) diode confirmed that electrons and holes are transported at F16CuPc and BP2T layers, respectively. On this ground, complementary MOS-like inverters comprising two identical ambipolar OFETs were constructed.

Low-compressibility and hard materials ReB2 and WB2: Prediction from first-principles study

First-principle calculations are performed to investigate the structural, elastic, and electronic properties of ReB2 and WB2. The calculated equilibrium structural parameters of ReB2 are consistent with the available experimental data. The calculations indicate that WB2 in the P6(3)/mmc space group is more energetically stable under the ambient condition than in the P6/mmm. Based on the calculated bulk modulus, shear modulus of polycrystalline aggregate, ReB2 and WB2 can be regarded as potential candidates of ultra-incompressible and hard materials. Furthermore, the elastic anisotropy is discussed by investigating the elastic stiffness constants. Density of states and electron density analysis unravel the covalent bonding between the transition metal atoms and the boron atoms as the driving force of the high bulk modulus and high shear modulus as well as small Poisson's ratio.

Extended topological indices and prediction of activities of chiral compounds

The activities/properties of two molecules with identical formula but different configuration states of the asymmetric atoms are different. Thus, usually the common topological indices are not suitable. In this study, the chiral topological indices were obtained by extending A(mi) indices suggested by our laboratory and molecular connectivity indices. The modified topologial indices have been used for the studies on D2 for dopamine receptor and a receptor activities of fourteen N-alkylated 3-(3-hydroxypyenyl)-piperidines. It has been observed that selected variables possess low correlations. The results obtained by using multiple regression analysis and artificial neural networks are satisfactory.

A dinuclear aluminum 8-hydroxyquinoline complex with high electron mobility for organic light-emitting diodes

A dinuclear aluminum 8-hydroxyquinoline complex (DAlq(3)) with improved electron mobility was designed for organic light-emitting diodes. The electron mobility in DAlq(3) was determined via transient electroluminescence (EL) from bilayer devices with structure of indium tin oxide (ITO)/N,N-'-di(naphthalene-1-yl)-N,N-'-diphenyl-benzidine (NPB)/DAlq(3)/Mg:Ag. It was found that the electron mobility in DAlq(3) is between 3.7-8.4x10(-6) cm(2)/Vs at electric fields ranging between 1.2x10(6) and 4.0x10(6) V/cm, which is a factor of two higher than that in Alq(3). The DAlq(3) also shows a higher EL efficiency of 2.2 cd/A (1.2 Lm/W), as compared to Alq(3) with an EL efficiency of 2.0 cd/A (1.0 Lm/W), which is attributed to more balanced electron and hole recombination due to the improved electron mobility of DAlq(3).

Prediction of molar absorptivities of color reagents and their color reactions with yttrium by artificial neural networks

The new topological indices A(x1)-A(x3) suggested in our laboratories were applied to the study of structure-property relationships between color reagents and their color reactions with yttrium. The topological indices of twenty asymmetrical phosphone bisazo derivatives of chromotropic acid were calculated. The work shows that QSPR can be used as a novel aid to predict the molar absorptivities of color reactions and in the long term to be helpful tool in-color reagent design. Multiple regression analysis and neural network were employed simultaneously in this study. The results demonstrated the feasibility and the effectiveness of the method.

Charge carrier mobility and electroluminescence in a green-emitting alternating block copolymer with a methoxy Bi-substituted chromophore

We determine the mobility of positive and negative charge carriers in a soluble green-emitting alternating block copolymer with, a methoxy bi-subsbituted conjugated segment. The negative charge carrier mobility of 6 x 10(-11) cm(2)/V.s is directly determined using space-charge-limited current analytical expressions. Positive charge carrier transport is also space-charge-limited, with a mobility of I x 10(-8) cm(2)/V.s. The electron trap distribution is exponential, with a characteristic energy of similar to 0.12 eV. A hole trap with energy similar to 0.4 eV was observed. This copolymer is used as emissive material in organic light-emitting diodes that present brightness of similar to 900 cd/m(2) at 12.5 V.

Prediction of C-13-nuclear magnetic resonance chemical shifts for aliphatic amines

Prediction of C-13-nuclear magnetic resonance chemical shifts for aliphatic amines is performed. The topological, geological and electronic descriptors are generated. To reduce the variables, the best subsets of the descriptors are obtained by using leaps-and-bounds regression analysis. The model is achieved using multiple regression with satisfactory results.

The effect of chain flexibility and chain mobility on radiation crosslinking of polymers

Radiation crosslinking of polymers mainly depends on the structure of polymer chain. The flexibility and mobility of chain directly influence the possibility of the reactive radicals recombination. Flexible chain is easier to crosslink than rigid-chain polymer. The latter must be crosslinked at high temperature, as most polymers can only crosslink above their melting point. Structural effect also influences the mechanism of radiation crosslinking of polymers. We find from the results in literature and in our laboratory that, the flexibility chain polymer mainly crosslinked with H type, but the rigid chain polymer mainly crosslinked with Y type. (C) 2001 Published by Elsevier Science Ltd.

Study of the conductivity and side chain mobility of a comb-like polymer electrolyte using the dynamic mechanical method

Using poly(styrene-co-maleic anhydride) as a backbone and poly(ethylene glycol) methyl ether (PEGME) with different molecular weights as side chains, three comb-like polymers and their Li salt complexes were synthesized. The dynamic mechanical properties and conductivities were investigated. Results showed that the polymer electrolytes possess two glass transitions: alpha -transition and beta -transition, and the temperature dependence of the ionic conductivity shows WLF (Williams-Landel-Ferry) behavior. Based on the time-temperature equivalence principle, a master curve was constructed by selecting T-beta as reference temperature. The values of the WLF parameters (C-1 and C-2) were obtained and were found to be almost independent of the length of the PEGME side chain and the content of Li salt. By reference to T-0 = 50 degreesC. the relation between log tau (c) and c was found to be linear. The master curves are displaced progressively to higher frequencies as the molecular weight of the side chain is increased. The relation between log tau (n) and the molecular weight of the side chain is also linear. (C) 2001 Elsevier Science B.V. All rights reserved.

Variable selection by orthogonal descriptors and prediction of R-f value of phenol and aniline derivatives

Orthogonal descriptors is a viable method for variable selection, but this method strongly depend on the orthogonalisation ordering of the descriptors. In this paper, we compared the different methods used for order the descriptors. It showed that better results could be achieved with the use of backward elimination ordering. We predicted R-f value of phenol and aniline derivatives by this method, and compared it with classical algorithms such as forward selection, backward elimination, and stepwise procedure. Some interesting hints were obtained.

Determination of electron mobility in a blue-emitting alternating block copolymer by space-charge-limited current measurements

In this communication we analyse current versus voltage data obtained using one carrier injection at metal/polymer/metal structures, The used polymer is a soluble blue-emitting alternating block copolymer, Our experimental results demonstrate that the electron current is limited by a large amount of traps with exponential energy distribution in the copolymer. The electron ;mobility of 5.1 x 10(-10) cm(2)/V s is directly determined by space-charge-limited current measurements. The electron mobility is at least three orders of magnitude smaller than that for holes in the copolymer. (C) 1999 Elsevier Science Ltd. All rights reserved.

Thermodynamics of blends of poly(ethylene oxide) with poly(methyl methacrylate) and poly(vinyl acetate): prediction of miscibility based on Flory solution theory modified by Hamada

Flory solution theory modified by Hamada et al. (Macromolecules, 1980, 13, 729) was used to predict the miscibility of blends of poly(ethylene oxide) with poly(methyl methacrylate) (PEO-aPMMA) and with poly(vinyl acetate) (PEO-PVAc). Interaction parameters of a PEO-aPMMA blend with the weight ratio of PEO/aPMMA = 50/50 at the temperature range of 393-433 K and PEO-PVAc blends with different compositions and temperatures were calculated from the determined equation-of-state parameters based on Flory solution theory modified by Hamada ed al. Results show that interaction parameters of the PEO-aPMMA blend are negative and can be comparable with values obtained from neutron-scattering measurements by Ito et al. (Macromolecules, 1987, 20, 2213). Also, interaction parameters and excess volumes of PEO-PVAc blends are negative and increase with enhancing the content of PEO and the temperature. (C) 1998 Elsevier Science Ltd. All rights reserved.

Prediction of molar absorptivities of color reagents during their color reactions with cerium using multiple regression analysis and neural network

A quantitative structure-property study has been made on the relationship between molar absorptivities (epsilon) of asymmetrical phosphone bisazo derivatives of chromotropic acid and their color reactions with cerium by multiple regression analysis and neural network. The new topological indices A(x1) - A(x3) suggested in our laboratory and molecular connectivity indices of 43 compounds have been calculated. The results obtained from the two methods are compared. The neural network model is superior to the regression analysis technique and gave a prediction which was sufficiently accurate to estimate the molar absorptivities of color reagents during their color reactions with cerium.

NEW TOPOLOGICAL INDEX AND PREDICTION OF PHASE-TRANSFER ENERGY FOR PROTONATED AMINES AND TETRAALKYLAMINES IONS

The applications of new topological indices A(x1)-A(x3) suggested in our laboratory for the prediction of Gibbs energy values of phase transfer (water to nitrobenzene) of amine ions are described with satisfactory results. Multiple regression analysis and neural network were employed simultaneously in this study.