• Bulletin of the Korean Chemical Society
• /
• v.24 no.11
• /
• pp.1649-1654
• /
• 2003

We have investigated substituent effect on the stabilization energies, and nucleus-independent chemical shifts of pentafulvalenes and on the electronic structures of the corresponding polypentafulvalenes to design environmentally stable semiconductive or conductive polymers. Geometrical optimizations of the molecules were carried out at the density functional level of theory with B3LYP hybrid functional and 6-311+G(d) basis set. Stabilization energies were estimated using isodesmic and homodesmotic reactions. As a criterion of aromaticity nucleus-independent chemical shifts of the molecules were computed using GIAO approach. For the polymers the geometrical parameters were optimized through AM1 band calculations and the electronic structures were obtained through modified extended Huckel band calculations. It is found that strong electronwithdrawing substituents increase isodesmic and homodesmotic stabilization energies of pentafulvalene, though it does not increase the aromaticity. Nitro-substituted pentafulvalene is estimated to have stabilization energy as much as azulene. However, substitution either with electron-donating groups or with electronwithdrawing groups does not significantly affect the electronic structures of polypentafulvalene and poly (vinylenedioxypentafulvalene).

• Macromolecular Research
• /
• v.14 no.3
• /
• pp.324-330
• /
• 2006

Four different molecularly imprinted polymers (MIPs) were prepared using resveratrol as the template, methacrylic acid (MAA) or acrylamide (AA) as functional monomers, 2,2-azobisisobutyronitrile (AIBN) as the initiator, and thermo- or photo-induced polymerization. The ability of the different polymers to rebind selectively not only the template but also other phenols was evaluated. In parallel, the influence of the different templates and functional monomers used during polymer syntheses on the performance of the obtained MIPs was also studied through different rebinding experiments. The binding ability and selectivity of the polymer were studied by static balance method and Scatchard analysis. It was concluded that AA-based polymer by photo-induced polymerization presents the best properties to be used as a selective absorbent for the extraction of resveratrol.

• Bulletin of the Korean Chemical Society
• /
• v.28 no.12
• /
• pp.2419-2425
• /
• 2007

New poly(cyclopenta[def]phenanthrene) (PCPP)-based conjugated copolymers, containing carbazole units as pendants, were prepared as the electroluminescent (EL) layer in light-emitting diodes (LEDs) to show that most of them have higher maximum brightness and EL efficiency. The prepared polymers, Poly(2,6-(4-(6-(Ncarbazolyl)- hexyl)-4-octyl-4H-cyclopenta[def]phenanthrene)) (CzPCPP10) and Poly(2,6-(4-(6-(N-carbazolyl)- hexyl)-4-octyl-4H-cyclopenta[def]phenanthrene))-co-(2,6-(4,4-dioctyl-4H-cyclopenta[def]phenanthrene)) (CzPCPP7 and CzPCPP5), were soluble in common organic solvents and used as the EL layer in light-emitting diodes (LEDs) of configuration with ITO/PEDOT/polymer/Ca/Al device. The polymers are thermally stable with glass transition temperature (Tg) at 77-100 °C and decomposition temperature (Td) at 423-457 °C. The studies of cyclic voltammetry indicated same HOME levels in all polymers, although the ratios of carbazole units are different. In case of PLEDs with configuration of ITO/PEDOT/CzPCPPs/Ca/Al device, The EL maximum peaks were around 450 nm, which the turn-on voltages were about 6.0-6.5 V. The maximum luminescence of PLEDs using CzPCPP10 was over 4400 cd/m2 at 6.5 V, which all of the maximum EL efficiency were 0.12 cd/A. The CIE coordinates of the EL spectrum of PLEDs using CzPCPP10 was (0.18, 0.08), which are quite close to that of the standard blue (0.14, 0.08) of NTSC.

• Journal of Microbiology
• /
• v.45 no.2
• /
• pp.87-97
• /
• 2007

Medium-chain-length polyhydroxyalkanoates (MCL-PHAs), which have constituents with a typical chain length of $C_{6}-C_{14}$, are polyesters that are synthesized and accumulated in a wide variety of Gram-negative bacteria, mainly pseudomonads. These biopolyesters are promising materials for various applications because they have useful mechanical properties and are biodegradable and biocompatible. The versatile metabolic capacity of some Pseudomonas spp. enables them to synthesize MCL-PHAs that contain various functional substituents; these MCL-PHAs are of great interest because these functional groups can improve the physical properties of the polymers, allowing the creation of tailor-made products. Moreover, some functional substituents can be modified by chemical reactions to obtain more useful groups that can extend the potential applications of MCL-PHAs as environmentally friendly polymers and functional biomaterials for use in biomedical fields. Although MCL-PHAs are water-insoluble, hydrophobic polymers, they can be degraded by microorganisms that produce extracellular MCL-PHA depolymerase. MCL-PHA-degraders are relatively uncommon in natural environments and, to date, only a limited number of MCL-PHA depolymerases have been investigated at the molecular level. All known MCL-PHA depolymerases share a highly significant similarity in amino acid sequences, as well as several enzymatic characteristics. This paper reviews recent advances in our knowledge of MCL-PHAs, with particular emphasis on the findings by our research group.

• Bulletin of the Korean Chemical Society
• /
• v.34 no.10
• /
• pp.2995-3004
• /
• 2013

The structural, electronic, and optical properties of poly(3-hexylthiophene) (P3HT) have been comprehensively studied by density functional theory (DFT) to rationalize the experimentally observed properties. Rather, we employed periodic boundary conditions (PBC) method to simulate the polymer block, and calculated effective charge mass from the band structure calculation for describing charge transport properties. The simulated results of P3HT are consistent with the experimental results in band gaps, absorption spectra, and effective charge mass. Based on the same calculated methods as P3HT, a series of polymers have been designed on the basis of the two types of building blocks, furofurans and furofurans substituted with cyano (CN) groups, to investigate suitable polymers toward polymer solar cell (PSC) materials. The calculated results reveal that the polymers substituted with CN groups have good structural stability, low-lying FMO energy levels, wide absorption spectra, and smaller effective masses, which are due to their good rigidity and conjugation in comparison with P3HT. Besides, the insertion of CN groups improves the performance of PSC. Synthetically, the designed polymers PFF1 and PFF2 are the champion candidates toward PSC relative to P3HT.

• Proceedings of the Korean Fiber Society Conference
• /
• 2003.10a
• /
• pp.95-95
• /
• 2003

In this study, the influences of organic solvent viscosity on absorption properties of split-type micro fiber fabrics is examined with real time absorption measurement device built by our research group recently. And the absorption behavior of these fabrics is analyzed by material, fineness, construction, weight, thickness, and density of fabrics.

• Proceedings of the Korean Fiber Society Conference
• /
• 2003.10a
• /
• pp.101-101
• /
• 2003

TLCP/Polyester binary blends were prepared by melt blending. Rheological, morphological, and thermal properties of of TLCP/polyester blends were investigated with viscosity ratio. Diameter of TLCP fibrils decreased with viscosity ratio. More and smaller TLCP fibrils were obtained at higher shear rate. Lower viscosity ratio was necessary for the fibrillation of TLCP in the binary blends.

• Proceedings of the Korean Fiber Society Conference
• /
• 2003.10a
• /
• pp.102-102
• /
• 2003

TLCP/polyester composite fibers (TPCFs) based on melt blends of PEN, PET, and TLCP were prepared by melt blending and spinning process to achieve high performance fibers. Reinforcement effect and TLCP fibrillar structure resulted in improvement of mechanical properties for TPCFs. The increase in the apparent crystallite size was attributed to the development of larger crystallites and more ordered crystalline structures in the annealed TPCFs. Molecular orientation was an important factor to determine mechanical property of TPCFs.

• Proceedings of the Korean Fiber Society Conference
• /
• 2003.10a
• /
• pp.93-93
• /
• 2003

Electrically conducting polyaniline/cyanoethyl resin (PANI/Cyan) blends were prepared by in situ polymerization. The mechanical properties of the blend films increased with increasing cyanoethyl resin and the blend films have moderate conductivity.

• Proceedings of the Korean Fiber Society Conference
• /
• 2003.10a
• /
• pp.87-87
• /
• 2003

Three kinds of acrylic polymers containing silk protein were synthesized, which are (1) blending of silk fibroin (SF) fiber and polyacrylonitrile (PAN); (2) graft-copolymer of PAN onto SFs; (3) random-copolymer synthesized by copolymerization of acrylonitrile (AN) and silk fibroin peptide (SFP) with vinyl groups, and their solubility, thermal property, and moisture absorption was investigated, respectively. These polymers have difference solubility and attributable to their structure. Their excellent thermal stabilities and better moisture absorptions were indicated.