Study on the Intramolecular Hydrogen Bonds of Dibenzofurans, Xanthones and Anthraquinones with One or Two Positions Substituted by Hydroxyls

<正>The thermodynamic properties of dibenzofurans (DFs), xanthones (XTs) and an- thraquinones (AQs) with one and two positions substituted with hydroxyls in the ideal gas state at 298.15 K and 1.013×10~5 pa were calculated at the B3LYP/6-311G~* level using Gaussian 03 program. The isodesmic reactions were designed to calculate the standard free energy of formation (Δ_fG~e). Three types of hydrogen bonds exist in the three kinds of chemicals and their bond energies were ascertained as 7-15, 15-23 and 49-58 kJ·mol~(-1) respectively by comparing the Δ_fG~e values. Electronic density topology analysis was applied to validate the strength of bond.     

Influence of the Bulk and Donor-Acceptor Properties of Solvent on Ligand Field Spectra

The influence of solvents on the electronic absorption spectra of chromium (III) complexes was investigated. The dependence of the crystal field parameter Dq on dielectric constant as well as Gutmann donor number DN of solvent was found and described. By using the proposed model, unknown in the literature donor numbers for a few alcohols were estimated.     

Photosensitivity,substituent and solvent-induced shifts in UV-visible absorption bands of naphthyl-ester liquid crystals: a comparative theoretical approach

The substituent- and solvent-induced shifts in UV-visible absorption bands of naphthyl-ester nematic liquid crystals, viz., 4-octylphenyl-6-octyloxy-2-naphthoate (NAPHE1) and 6-octyloxy-2-naphthylyl-4-octyloxybenzoate (NAPHE2), have been investigated using the DFT, CNDO/S and INDO/S methods. A correlation has been made between molecular charge distribution and phase stability based on Mulliken, Loewdin, AM1, PM3, MNDO, CNDO/S and INDO/S methods. The observed π→π* and n→π* electronic transitions have been reported. The substituent- and solvent-induced shifts in absorption bands, transition energies and energy gaps have been discussed. The photosensitivity of the molecules has been analysed based on these shifts. It has been observed that the substituent has a dominant role on both absorption maxima and energy band gap, whereas the solvent has a dominant role only on absorption maxima, and no effect has been observed on the energy gap. These shifts may provide beneficial consequences in determining the end use of compounds.     

Performance investigation of an advanced tracked prime mover on the low bearing soil

This study has presented a performance investigation of an advanced tracked prime mover for the operation of agricultural goods and other operations on peat terrain. The maximum and continuous traction torque of the prime mover has been developed by designing an advanced controller for controlling the intelligent system. The prime mover’s mobility is studied with ultrasonic displacement sensor, torque transducer, National Instrument cRIO-9004 Compact-RIO Real-time Controller Unit (RCU), a National Instrument TPC 2106T Touch Panel Control (TPC), a Trimble AG132 GPS antenna and receiver unit, and a Dlink DIR-655 router. The fuzzy logic controller (FLC) has been equipped with the prime mover hydraulic system to increase the traction torque of the hydraulic motor when the prime mover’s sinkage is more than or equal to 70 mm. The prime mover’s design demonstrates good potential in traversing peat terrain as the measured tractive effort was found to be 48% of the vehicle’s gross weight while the recommended tractive effort is in the range of 30–36% of the vehicle’s gross weight.     

Structural explanation of the spectral features of the nonsymmetrical complex {2,3,7,8,12,13,17,18‐octaethyl‐5‐[(methylimino)methyl]porphyrinato‐κ4N21,N22,N23,N24}palladium(II)

The features of porphyrins defining their functionality are related to their conformational flexibility. The degree of nonplanarity of metalloporphyrins depends directly on the number of substituents, their size and their location. The introduction of substituents in the meso positions of β‐substituted porphyrins increases the steric interaction and leads to distortions of the porphyrin core. Increasing the distortion of the porphyrin core would augment the bathochromic (red) shift of the electronic absorption spectra. A new nonsymmetrical 2,3,7,8,12,13,17,18‐octaethyl‐5‐[(methylimino)methyl]porphyrin complex of palladium(II), [Pd(C₃₈H₄₇N₅)], was synthesized and characterized by NMR, mass spectrometry and X‐ray analysis. The features of the electronic absorption spectrum of the synthesized complex are explained by the planarity of the porphyrin core and the π‐system of the imino group orthogonal to it.     

Reliability of flexible electrically conductive adhesives

Based on our previous work about electrically conductive adhesives (ECAs), a flexibilizer named 1,3‐propanediol bis (4‐aminobenzoate) was used to fabricate flexible ECAs (FECAs). ECAs, FECAs, and electronic devices connected by them were carried out the hot and humid aging test under constant humidity level of 85% relative humidity at 85 °C for 600 h. After aging, the bulk resistance change of ECAs was about 26%, that of FECAs was a little higher, about 29%. The contact resistance change of devices connected by ECAs and FECAs was very great, about 450% and 410%, respectively. The bonding area at connection interface between colloids and devices had delamination, even cracks. The delamination of ECAs was calculated about 60%, the average shear strength of ECAs was reduced about 45%, and those of FECAs were about 50% and 30%, respectively, so FECAs had a higher bonding stability in hot and humid environment. Copyright © 2012 John Wiley & Sons, Ltd.     

POLYCATION EFFECTS ON ELECTRONIC SPECTRA OF CONJUGATED POLYMERS IN PROGRAMMED ELECTROSTATIC ASSEMBLIES

A polysaccaride, chitosan, has been used to study polycation effects on electronic spectra of conjugated polymers in programmed electrostatic assemblies. Conjugated polyelectrolytes, poly[2-(3-thienyl)-ethanolhydroxycarbonylmethylurethane] (HPURET) and polydiacetylene from 5,7-dodecadiyn-1,12-bis-(hydroxycarbonylmethylurethane) (HP4BCMU), were assembled from aqueous solution alternately with the polycation, poly (diallydimethylammonium) chloride [PDADMAC], and with the polysaccharide cation, chitosan. Switching polycations did not significantly change the visible absorption spectra for HP4BCMU multilayers. The optical properties of the regiorandom polythiophene, HPURET, depend distinctly on the polycation and the pH of the solution, showing significant differences on visible absorption maxima of the assemblies ranging from 435 nm to 516 nm. After the assemblies were exposed to vapor of aqueous ammonia, they showed UV-vis maxima further red shifted and an enhanced emission intensity, compared to those of the original assemblies. A chitosan/HPURET complex was prepared as a precipitate from solution. Its visible absorption maximum is at 536 nm with a shoulder at 580 nm, reminiscent of regioregular poly(3-alkylthiophenes). This unusual sensitivity of conjugated polymers to polycations may have potential application in sensor devices.     

Spectra Studies of Complexes Between Palladium (II), Nickel (II) and Amino Acids

The complexes of Ni (His) 2·H2O, Ni (Gly) 2·2H2O, Pd (His)Cl2·H2O and Pd(Gly) 2·2H2O were synthesized. And the IR, electronic absorption and photoacoustic spectra of these complexes were measured in solid state. The nature of the metal-carboxylate coordinate bond were deduced from the variation in the carboxyl stretching frequencies. And the d-d transition absorptions of these complexes were interpreted quantitatively with the 3d scaling radial theory. Therefore, the structural characterizations were also discussed with their spectral behaviors.     

Studies on the Electronic Transport Properties of some New Chelate Compounds Containing Siloxane

The temperature dependence of the electrical conductivity and the Seebeck coefficient of some new complex polymeric structures containing metal chelate sequences alternating with silane units were studied. The measurements were performed using thin films deposited from solution. The investigated polymers have interesting semiconducting characteristics. The correlations between these characteristics and the molecular structure of the respective polymers are discussed.