Materials Literature
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Based upon the Slater–Koster tight-binding calculations, we investigated electronic properties of the "metallic" single-walled carbon nanotubes (SWNTs) in detail. Our results show that tube curvature may produce an energy gap at the Fermi level for zigzag and chiral "metallic" SWNTs, and this effect decreases with the…
Crystal structures of lanthanide complexes with NTA (NTA = nitrilotriacetate) are reported. The complexes of <TEX>$[Ln(NTA)_2{\cdot}H_2O]^{3-}$</TEX> (Ln = Sm, Eu, Gd, Tb and Ho) crystallize in the orthorhombic space group Pccn. In the structures, the trivalent lanthanide ions are completely encapsulated via coordinat…
The pure product of 2,3-diaminophenazine was prepared by the enzyme-catalyzed reaction of ophenylenediamine-<TEX>$H_2O_2$</TEX>-horseradish peroxidase and characterized by UV/Vis spectroscopy, IR spectroscopy and NMR spectroscopy. The electrochemical behaviour of 2,3-diaminophenazine on the glassy carbon electrode was…
The point-like defects known as E' centers are the most abundant natural defects in silicon dioxide ( SiO 2 ) and have been identified as unpaired sp 3 dangling bonds. Their importance stems from the fact that they deeply affect the quality of electronic and optical devices. For this reason, particular attention has b…
The crystal structures of sparteinium tetrachlorocuprate monohydrate [(C 15H28N2)CuCl4·H2O], 1 and sparteinium tetrabromocuprate monohydrate [(C15H28N2)CuBr4·H2O], 2, were determined. The structures of 1 [orthorhombic, P212121, a = 8.3080(10) A, b = 14.6797(19) A and c = 16.4731(17) A], and 2 [orthorhombic, P212121, a…
Department of Chemistry Education, Pusan National University, Pusan 609-735, KoreaReceived October 24, 2003Key Words : Self-dopable, Conjugated polymer, 2-Ethynylpyridine, 2-Sulfobenzoic acid cyclic anhydride,PolyelectrolytePolyelectrolytes are among the important classess ofmacromolecules. These polyelectrolytes are…
We have used the vibrational density of state (DoS) derived from classical molecular dynamic (MD) simulations to investigate the origin of the generation-dependent stability of the hydrogen-bond-mediated self-assembly of supramolecular dendritic structures synthesized and characterized by Zimmerman and co-workers. In…
Three new methods for syntheses of modified oxa corroles bearing one meso free carbon in reasonably good yields are reported. The formation of the meso carbon bridge and the direct pyrrole-pyrrole linkage occur in a single step by a simple condensation and coupling with TFA as a catalyst with appropriate precursors. T…
Near-field and far-field extinction and scattering efficiencies for UV−vis-irradiated spherical gold nanoparticles of varying size have been estimated as a function of the radiation wavelength. Several different dielectric function models are used to explore the role of quantum-size effects. The results suggest that t…
The broad objective of this research is to better understand the dissolution processes of drug crystals in the molecular level, especially the interactions between solvent molecules and drug molecules at the interface. For aspirin and α-glycine crystals, the (100) face of aspirin and the (010) face of α-glycine were u…
Neutron diffraction with 46 Ti and 48 Ti stable isotopes and isotope-enriched 17 O and 49 Ti MAS NMR have been used to characterize the structure of (TiO 2 ) x (SiO 2 ) 1 - x sol−gel glass as a function of composition ( x = 0.08, 0.18, and 0.41) and calcination temperature ( T = 250, 500, and 750 °C). The results reve…
Hydrogen adsorption on carbon nanotubes was studied with 1 H and 2 H NMR spectroscopy. A total of eight single- and multiwalled carbon nanotube samples provided by various manufacturers and synthesized by different production methods were investigated before and after an oxidative purification procedure. NMR data are…
Lysozyme crystal growth rates over 5 orders of magnitude in range can be described using a layer-by-layer model in which growth occurs by 2D nucleation on the crystal surface. Upon the basis of the 2D nucleation model of layer growth, the effective barrier for growth was determined to be γ = 1.3 ± 0.3 × 10 -13 erg/mol…
Oxides enter our everyday life and exhibit an impressive variety of physical and chemical properties. The understanding of their behaviour, which is often determined by the electronic and atomic structures of their surfaces and interfaces, is a key question in many fields, such as geology, environmental chemistry, cat…
The novel biphenyl derivative 1, which has planar conformation in crystal at room temperature, is synthesized and investigated by X-ray diffraction. A hydrogen-bonding network, which may be the driving force for the formation of planar conformation, is observed in the crystal of 1 . 1 exhibits a strong UV-fluorescent…
Silica-based MCM-41-like mesoporous materials with high cobalt content (∞ ≥ Si/Co ≥ 23) have been synthesized through a one-pot surfactant-assisted procedure from aqueous solution using a cationic surfactant (CTMABr = cetyltrimethylammonium bromide) as structural directing agent, and starting from molecular atrane com…
Using first-principles calculations, we investigate the comparative stability of sub-0.4 nm carbon nanotubes. Compared to the fullerenes C 20 and C 60 , it is found that the most likely carbon nanotubes with a small diameter 0.3 nm are (2,2),(3,1) and (4,0) nanotubes. The spontaneous symmetry breaking of an isolated (…
In this paper, we report the results obtained from a comprehensive characterization of newly synthesized dendrimeric molecules in a solvated environment, by computer-aided simulations. The evidences allowed us to formulate some structure-activity relationships (SARs) between the experimentally verified cytotoxicity/no…
Synthesis and characterization of mono-iron(III)-substituted molybdophosphate, the solidification as a heterogeneous catalyst, and the oxidative dehydrogenation of 2-propanol were reported. The catalyst was isolated as Cs 2.8 H 1.2 PMo 11 Fe(H 2 O)O 39 ·6H 2 O, and characterized by elemental analysis and X-ray diffrac…
It is known that proteins can adopt different folds while sharing similar features for recognition of similar substrates or ligands, for example, in the binding sites of enzyme cofactors such as ATP. On the other hand, proteins that have highly flexible binding sites or belong to large and diverse protein families can…