The recognition of neutral aromatic substrates by different neutral calix[4]arene receptors 1, 2, and 3 was studied by NMR spectroscopy. The stoichiometry is 1:1 in all cases as was confirmed by jobs plot. Owing to the deep cavity, 1 affords stronger binding abilities for substrate 4 and 5, while all receptors remained inert for substrates 6 and 7. The binding constants determined by $^1H$ NMR titration show that the recognition of substrate 4 by 1 gives strongest complexation ($K_a\;of\;9.8\;{\times}\;102\;M^{-1}$).

A simple, selective and sensitive fluorescence quenching method was developed to the determination Cr(VI). The method is based on the oxidation of $I^-\;to\;{{I_3}^-}$ by Cr(VI) in sulfuric acid solution followed by immediate formation of ion association compound between I3 − and rhodamine 6G in Tween-80 micellar media at room temperature. The influence of several surfactants on rhodamine 6G fluorescence signal was studied; particular attention was paid in the aggregation behavior of rhodamine 6G–Tween-80 system. The experimental parameters (e.g., type of surfactant, reagent concentration) were studied and the optimal conditions were established. The linear calibration graph was obtained in the range 2.0 - 100.0 ng m$L^{-1}$ Cr(VI). The detection limit of the method was 0.37 ng m$L^{-1}$. The relative standard deviation (R.S.D.) is less than 5% (n = 5). The efficiency of the method for the determination of Cr(VI) in the presence of Cr(III) in the sample was investigated. The method was applied successfully to the determination of Cr(VI) and total Cr in water, and liver tissue samples.

We present the theoretical and experimental results of $^{31}P$ NMR and low energy CID MS/MS study of $Hg^{2+}$ binding to fenitrothion (FN). The calculated $^{31}P$ NMR chemical shifts order for FN with $Hg^{2+}$ complex is in good agreement with experimental $^{31}P$ NMR chemical shifts order. The experimental and theoretical $^{31}P$ NMR study of organophosphorus pesticide with $Hg^{2+}$ gives to important information for organophosphorus pesticide metal complexes. ESI-MS and low energy CID MS/MS experiments of $Hg^{2+}$-FN complexes combined with accurate mass measurements give insight into the metal localization and allow unambiguous identification of fragments and hydrolysis products.

Thermodynamics of the interaction between Cerium (III) chloride, $Ce^{3+}$, with Human Serum Albumin, HSA, was investigated at pH 7.0 and $27\;{^{\circ}C}$ in phosphate buffer by isothermal titration calorimetry. Our recently solvation model was used to reproduce the enthalpies of HSA interaction by $Ce^{3+}$. The solvation parameters recovered from our new model, attributed to the structural change of HSA and its biological activity. The interaction of HSA with $Ce^{3+}$ showed a set of two binding sites with negative cooperativity. $Ce^{3+}$ interacts with multiple sites on HSA affecting its biochemical and biophysical properties.

The correlation between the sintering temperature and dielectric properties in the $Nb^{5+}\;and\;Ta^{5+}$ doped BaTi$O_3$ solid solutions have been investigated. The samples were sintered at temperatures ranging from 1250 to 1350 ${^{\circ}C}$ for 4 h in air. SEM, XRD and SEM/EDS techniques were used to examine the structure of the samples with particular focus on the incorporation of $Nb^{5+}\;and\;Ta^{5+}$ ions into the BaTi$O_3$ crystal lattice. The X-ray diffraction peaks of (111), (200) and (002) planes of BaTi$O_3$ solid solution doped with different fractions of $Nb^{5+}\;and\;Ta^{5+}$ were investigated. The dielectric properties were analyzed and the relationship between the properties and structure of doped BaTi$O_3$ was established. The fine-grain and high density of the doped BaTi$O_3$ ceramics resulted in excellent dielectric properties. The dielectric properties of this solid solutions were improved by adding a small amount of dopants. The transition temperature of the 1.0 mole% $Ta^{5+}$ doped BaTi$O_3$ solid solution was $\sim$110 ${^{\circ}C}$ with a dielectric constant of 3000 at room temperature. At temperatures above the Curie temperatures, the dielectric constant followed the Curie-Weiss law.

Single crystals of fully dehydrated and fully $Ca^{2+}$-exchanged zeolites A (|$Ca_6$|[$Si_{12}Al_{12}O_{48}$]-LTA) and X (|$Ca_{46}$| [$Si_{100}Al_{92}O_{384}$]-FAU) were brought into contact with Te in fine pyrex capillaries at 623 K and 673 K, respectively, for 5 days. Crystal structures of Te-sorbed $Ca^{2+}$-exchanged zeolites A and X have been determined by single-crystal X-ray diffraction techniques at 294 K in the cubic space group Pm$\overline{3}$ m (a = 12.288(2) $\AA$) and Fd $\overline{3}$ (a = 25.012(1) $\AA$), respectively. The crystal structures of pale red-brown |$Ca_6Te_3$|[$Si_{12}Al_{12}O_{48}$]-LTA and black coloured |$Ca_{46}Te_8$| [$Si_{100}Al_{92}O_{384}$]-FAU have been refined to the final error indices of $R_1/wR_2\;=\;0.1096/0.2768\;and\;R_1/wR_2$ = 0.1054/ 0.2979 with 204 and 282 reflections for which $F_o\;>\;4{\sigma}(F_o)$, respectively. In the structure of |Ca6Te3|[$Si_{12}Al_{12}O_{48}$]- LTA, 6 $Ca^{2+}$ ions per unit cell were found at one crystallographic positions, on 3-fold axes equipoints of opposite 6-rings. In |$Ca_{46}Te_8$|[$Si_{100}Al_{92}O_{384}$]-FAU, 46 $Ca^{2+}$ ions per unit cell were found at four crystallographically distinct positions: 3 $Ca^{2+}$ ions at Ca(1) fill the 16 equivalent positions of site I, 21 $Ca^{2+}$ ions at Ca(2) fill the 32 equivalent positions of site I’, 10 and 12 $Ca^{2+}$ ions at Ca(3) and Ca(4), respectively, fill the 32 equivalent positions of site II. The Te clusters are stabilized by interaction with cations and framework oxygen. In sodalite units, Te-Te distances of 2.86(10) and 2.69(4) $\AA$ in zeolites A and X, respectively exhibited strong covalent properties due to their interaction with $Ca^{2+}$ ions. On the other hand, in large cavity and supercage, those of 2.99(3) and 2.76(11) $\AA$ in zeolites A and X, respectively, showed ionic properties because alternative ionic interaction was formed through framework oxygen at one end and $Ca^{2+}$ cations at the other end.

Large single crystals of zeolite, |$Na_{75}$|[$Si_{117}Al_{75}O_{384}$]-FAU (Na-Y, Si/Al = 1.56), were synthesized from gels with composition of 3.58Si$O_2$ : 2.08NaAl$O_2$ : 7.59NaOH : 455$H_2$O : 5.06TEA : 2.23TCl. One of these, a colorless single-crystal was ion exchanged by allowing aqueous 0.02 M CsOH to flow past the crystal at 293 K for 3 days, followed by dehydration at 673 K and 1 ${\times}\;10^{-6}$ Torr for 2 days. The crystal structure of fully dehydrated partially $Cs^+$-exchanged zeolite Y, |$Cs_{45}Na_{30}$|[$Si_{117}Al_{75}O_{384}$]-FAU per unit cell (a = 24.9080(10) $\AA$) was determined by single-crystal X-ray diffraction technique in the cubic space group Fd $\overline{3}$ m at 294(1) K. The structure was refined using all intensities to the final error indices (using only the 877 reflections with $F_o\;>\;4{\sigma}(F_o))\;R_1$ = 0.0966 (Based on F) and $R_2\;=\;0.2641\;(Based\;on\;F^2$). About forty-five $Cs^+$ ions per unit cell are found at six different crystallographic sites. The 2 $Cs^+$ ions occupied at site I, at the centers of double 6-ring (D6Rs, Cs-O = 2.774(10) $\AA$ and O-Cs-O = 88.9(3) and 91.1(3)$^o$). Two $Cs^+$ ions are found at site I’ in the sodalite cavity; the $Cs^+$ ions were recessed 2.05 $\AA$ into the sodalite cavity from their 3-oxygen plane (Cs-O = 3.05(3) $\AA$ and O-Cs-O = 77.4(13)$^o$). Site-II’ positions (opposite single 6-rings in the sodalite cage) are occupied by 7 $Cs^+$ ions, each of which extends 2.04 $\AA$ into the sodalite cage from its 3-oxygen plane (Cs-O = 3.067(11) $\AA$ and O-Cs-O = 80.1(3)$^o$). The 26 $Cs^+$ ions are nearly three-quarters filled at site II in the supercage, being recessed 2.34 $\AA$ into the supercage (Cs-O = 3.273(8) $\AA$ and O-Cs-O = 74.3(3)$^o$). The 4 $Cs^+$ ions are found at site III deep in the supercage (Cs-O = 3.321(19) and 3.08(3) $\AA$), and 4 $Cs^+$ ions at another site III’ (Cs-O = 2.87(4) and 3.38(4) $\AA$). About 30 $Na^+$ ions per unit cell are found at one crystallographic site; The $Na^+$ ions are located at site I’ in the sodalite cavity opposite double 6-rings (Na-O = 2.578(11) $\AA$ and O-Na-O = 97.8(4)$^o$).

A new series of N-substituted 2-n-butyl-3-fluoropyrroles were prepared by a simple one-pot reaction designed of retrosynthesis. $\alpha,\alpha-Difluoro-\gamma-iodo-\gamma$-(trimethylsilyl)propyl n-butyl ketone, a component precursor molecule to 2-n-butyl-3-fluoropyrroles, was prepared with Cu(0) catalyst. It reacted with various primary amines to yield N-substituted 2-n-butyl-3-fluoropyrroles. The products were synthesized via a one-pot reaction scheme between $\alpha,\alpha-Difluoro-\gamma-iodo-\gamma$-(trimethylsilyl) propyl n-butyl ketone and primary amines in excess ( $\geq$ 5 molar equivalence), which eliminate the need of KF required in obtaining n-butyl-1H-3-fluoropyrrole. The yield of products depended reversely on spatial bulkness around N-binding carbon.

A novel series of imidazo[1,2-$\alpha$]pyridines was designed, synthesized, and tested for their ability to inhibit acyl- CoA:cholesterol acyltransferase. Preliminary lead optimization efforts resulted in the identification of ACAT inhibitors represented by analogues 5b, 5c, 6a, 6c, 7b, and 7c. The ACAT inhibitory activity of these compounds was further established by potent inhibition of cholesteryl ester formation in HepG2 cells by a representative analogue 7b.

The experimental particle samples included ($Mn_{0.1}Fe_{0.9}$)O-$Fe_2O_3$ and FeO-($Gd_{0.1}Fe_{0.9}$)$_2O_3$ with $Mn^{2+}\;and\;Gd^{3+}$ substitutions in inverse spinel $Fe_3O_4$. A lecithin surfactant was adsorbed onto the magnetic particles by ultrasonication. The samples prepared showed excellent dispersibility at the mean size of 13 nm; their saturation magnetization values were 63 emu/g for the bare and Mn-substituted magnetites, and 56 emu/g for the Gd-substituted magnetite. The crystal structure of the substituted magnetites was very similar to that of the bare magnetite, due to a small amount of 0.1 mole fraction substituted in synthesizing the magnetite. The magnetite fluids, according to T2-weighted MR images, effectively diminished the signal intensity in the liver and spleen of Sprague-Dawley rats.

Surface potential and growth processes of hexadecanethiol (HDT) self-assembled monolayers (SAMs) on Au(111) surfaces were examined by Kelvin probe method and scanning tunneling microscopy. It was found that surface potential strongly depends on surface structure of HDT SAMs. The surface potential shift for the striped phase of HDT SAMs chemisorbed on Au(111) surface was +0.45 eV, which was nearly the same as that of the flat-lying hexadecane layer physisorbed on Au(111) surface. This result indicates that the interfacial dipole layer induced by adsorption of alkyl chains is a main contributor to the surface potential change. In the densely-packed HDT monolayer, further change of the surface potential was observed, suggesting that the dipole moment of the alkanethiol molecules is an origin of the surface potential change. These results indicate that the work function of a metal electrode can be modified by controlling the molecular orientation of an adsorbed molecule.

Cdc25 phosphatases have been considered as attractive drug targets for anticancer therapy due to the correlation of their overexpression with a wide variety of cancers. We have been able to identify five novel Cdc25 phosphatase inhibitors with micromolar activity by means of a structure-based de novo design method with a known inhibitor scaffold. Because the newly discovered inhibitors are structurally diverse and have desirable physicochemical properties as a drug candidate, they deserve further investigation as anticancer drugs. The differences in binding modes of the identified inhibitors in the active sites of Cdc25A and B are addressed in detail.

Asymmetric transfer hydrogenation of α-functionalized arylketones has been studied. The chiral Rh-catalyst effectively performed in transfer hydrogenation of $\alpha$-mesyloxyketones with an azeotropic mixture of formic acid/triethylamine to produce optically active 1-arylethandiols with excellent enantioselectivity.

A general method has been developed for the solid phase synthesis of drug-like 7-aryl-benzo[b][1,4]oxazin-3(4H)- one derivatives 6. The method relies on a novel, microwave irradiation promoted cyclization reaction of the BOMBA resin bound, N-substituted-$\alpha$-(2-chloro-4-bromophenoxy)acetamide 3 that takes place via a Smiles rearrangement. The 7-bromobenzo[1,4]oxazine 4, produced in this process is converted to 7-aryloxazin analogs 5 by utilizing Suzuki coupling with various substituted arylboronic acids. Finally, the target 7-aryl-benzo[b][1,4]oxazin-3(4H)-ones 6 are liberated from the resin by treatment with 5% TFA. The progress of the reactions involved in this preparative route can be monitored by using ATR-FTIR spectroscopy on a single bead. The target compounds, obtained by using this five-step sequence, are produced in high yields and purities.

Photolysis of (2-hydroxyethoxyphenyl)pentamethyldisilane 2 in benzene provides a novel intramolecular cyclization photoproduct 9 which was probably formed from the intramolecular reaction to form a seven-membered ring in silatriene intermediate 7 and then the photochemical disrotatory ring closure of 1,3-butadiene moiety to cyclobutene. Irradiation of 2 in methanol afforded photoproducts 5 and 6 which were formed by the nucleophilic attack of methanol to $\beta$ or $\alpha$ silicon atom in pentamethyldisilanyl group of the photoexcited state of 2. Compounds 10 and 11 were also formed by the same way as in the formation of the photoproducts 5 and 6 in the photolysis of (2-allyloxyethoxyphenyl)pentamethyldisilane 3 in methanol solvent. Photoreaction of (2-acetoxyethoxyphenyl) pentamethyldisilane 4 in methanol gave a photoproduct 12 which was formed via the elimination of dimethylsilylene species in the photoexcited state of 4.

Electrical properties of a fluorinated carbon black (CB)-filled high-density polyethylene (HDPE) polymeric switch were investigated as a function of fluorination pressure at 0.1 ~ 0.4 MPa. From the FT-IR results, the absorption spectra of the fluorinated CB show an absorption band at 1400 ~ 1000 $cm^{-1}\;for\;{\nu}_{C-F}$ and the peak intensity increased with increasing fluorination pressure. Also, the analysis of XPS spectra of the fluorinated CB indicated that fluorine content increased with increasing fluorination pressure. Meanwhile, the surface free energy of the fluorinated CB decreased with increasing fluorination pressure. Consequently, the increase of fluorine contents of CB made a disappearance of negative temperature coefficient (NTC) behavior of the polymeric switch, which was probably due to the reduction of CB reaggregation after melting point of the HDPE, resulted from the decreasing of London dispersive component of the surface free energy for CB particles.

Electrocatalytic oxidation of two anti-inflammatory drugs (Mefenamic acid and Indomethacin) was investigated on a cobalt hydroxide modified glassy carbon (CHM-GC) electrode in alkaline solution. The process of oxidation and its kinetics were established by using cyclic voltammetry and chronoamperometry techniques as well as steady state polarization measurements. Voltammetric studies indicated that in the presence of under study drugs, the anodic peak current of low-valence cobalt species increased, followed by a decrease in the corresponding cathodic current. This result indicates that the drugs were oxidized via cobalt hydroxide species immobilized on the electrode surface via an E$\acute{C}$ mechanism. A mechanism based on the electrochemical generation of Co (IV) active sites and their subsequent consumption by the drugs in question was also investigated. The constants rate of the catalytic oxidation of the drugs and the electron-transfer coefficients reported.

We report the results of the surface chemistry of deuterized ethanol exposed Zircaloy-4 (Zry-4) surfaces with various amount of $C_2D_5$OD exposures at 190 K. This system was examined with Auger electron spectroscopy (AES) and temperature programmed desorption (TPD) techniques. In TPD study, $D_2$ was evolved at two different desorption temperature regions accompanying with broad desorption background. The lower temperature feature at around 520 K showed first-order desorption kinetics. The high temperature desorption peak at around 650 K shifted to lower desorption temperature as the exposure of $C_2D_5$OD increased. The Zr(MNV) Auger peak shifted about 2.5 eV from 147 eV to lower electron energy followed by 300 L of $C_2D_5$OD dosing. This implies metallic zirconium was oxidized by deuterized ethanol adsorption. After stepwise annealing of the oxidized Zry-4 sample up to 843 K, the shifted Zr(MNV) peak was gradually shifted back to metallic zirconium peak position. After the sample was heated to 843 K, the oxygen content near the Zry-4 surface was recovered to clean surface level. The concentration of carbon, however, was not recovered by annealing the sample.

This study examined the adsorption of CO on a Mo(110) surface by Thermal Desorption Spectroscopy (TDS) and synchrotron-radiation based photoemission spectroscopy (SRPES). CO desorption was observed at approximately 400 K ($\alpha$-CO) and > 900 K ($\beta$-CO). When CO was exposed to Mo(110) at 100 K, it showed a tilted structure at low CO coverage and a vertical structure after saturation of the tilted CO. After heating the CO-precovered sample to 900 K, a broad peak at 12 eV below the Fermi level was identified in the valence level spectra, which was assigned to either the 4$\sigma$-molecular orbital of CO, or 2s of dissociated carbon. TDS results of the $\beta$-CO showed a first order desorption. These results are in a good agreement with the observations of CO adsorption on W(110) surfaces.

Many researchers studied cell culturing on surfaces with chemical functional groups. Previously, we reported surface properties of plasma polymerized ethylenediamine (PPEDA) films deposited by plasma enhanced chemical vapor deposition with various plasma conditions. Surface properties of PPEDA films can be controlled by plasma power during deposition. In this work, to analyze correlation of cell adherence/proliferation with surface property, we cultured rat intestinal epithelial cells-18 on the PPEDA films deposited with various plasma powers. It was shown that as plasma power was decreased, density of cells cultured on the PPEDA film surface was increased. Our findings indicate that plasma power changed the amine density of the PPEDA film surface, resulting in density change of cells cultured on the PPEDA film surface.

The bacterium Sphingomonas chungbukensis DJ77 produces the extracellular polysaccharide gellan in high yield. Gellan produced by this bacterium is widely used as a gelling agent, and the enzyme UDP-glucose pyrophosphorylase (UGP) is thought to play a key role in the gellan biosynthetic pathway. The UGP gene has been successfully cloned and over-expressed in E. coli. The expressed enzyme was purified with a molecular weight of approximately 32 kDa, as determined by a SDS-polyacrylamide gel, but the enzyme appears as ca. 63 kDa on a native gel, suggesting that the enzyme is present in a homodimer. Kinetic analysis of UDP-glucose for UGP indicates $K_m$ = 1.14 mM and $V_{max}$ = 10.09 mM/min/mg at pH 8.0, which was determined to be the optimal pH for UGP catalytic activity. Amino acid sequence alignment against other bacteria suggests that the UGP contains two conserved domains: An activator binding site and a glucose-1-phosphate binding site. Site-directed mutagenesis of Lys194, located within the glucose-1-phosphate binding site, indicates that substitution of the charge-reversible residue Asp for Lys194 dramatically impairs the UGP activity, supporting the hypothesis that Lys194 plays a critical role in the catalysis.