Experimental and theoretical studies show that all covalent azides possess a nonlinear azide group. They also rationalize this remarkable structural feature. We have seen that the most important non-covalent contributions in the covalently bound azides system (X-N1-N2-N3) are the $\pi$-delocalization over the entire molecule and a strong negative hyperconjugation which donates electron density from the filled $\sigma$ (X-N1) orbital into the unfilled, antibonding $\pi^*$ (N2-N3) orbital. For transition metal azide complexes, a bent configuration and a small difference between the N-N bond lengths, generally the longer one being adjacent to the transition metal, were observed.

A series of 2-aminothiazoles derivatives have been synthesized and tested for in vitro antibacterial activity on different microorganisms. Syntheses have been carried out following simple methodology in excellent isolated yields. The structure and purity of the original compounds were confirmed by IR, NMR, Mass spectroscopy, and elemental analysis. All compounds were tested for antibacterial activity against S. aureus, S. pyogenes, E. coli, P. aeruginosa, S. typhi and V. parahaemolyticus. These preliminary results indicate that some of compounds are exhibiting good activity.

From time-resolved optical emission spectra, we have investigated the effects of a transverse magnetic field on the expansion of a plasma plume produced by laser ablation of a ZnO:$P_2O_5$ ceramic target in oxygen active atmosphere. The emission spectra of $Zn^{+*}$, $P^{+*}$, and $Zn^*$ neutrals in the presence of magnetic field turn out to be considerably different from those without magnetic field. The characteristics of the deposited films grown on amorphous fused silica substrates by pulsed laser deposition (PLD) are examined by analyzing their photoluminescence (PL), X-ray diffraction (XRD), and UV-visible spectra.

Schorl modified by $H_2SO_4$ has been successfully developed to enhance schorl-catalyzed Fenton-like reaction for removal of phenol in an aqueous solution. The phenol removal percentage can be increased from 4% to 100% by the system of modified schorl and $H_2O_2$. Batch experiments indicate that the percent increases in removal of phenol by increasing the dosage of catalyst, temperature and initial concentration of $H_2O_2$. The results of XRD, FT-IR and SEM suggest that no new phases are formed after removal of phenol by modified schorl. ICP-AES results reveal that more dissolution of iron results in higher catalytic oxidant activity in the system of modified schorl and $H_2O_2$. Besides minor adsorption, mineral-catalyzed Fenton-like reaction governs the process.

Activities of nanostructure HZSM-5 and Co-ZSM-5 catalysts (with different Co-loading) for catalytic conversion of ethyl acetate and toluene were studied. The catalysts were prepared by wet impregnation method and were characterized by XRD, BET, SEM, TEM and ICP-AES techniques. Catalytic studies were carried out inside a U-shaped fixed bed reactor under atmospheric pressure and different temperatures. Toluene showed lower reactivity than ethyl acetate for conversion on Co-ZSM-5 catalysts. The effect of Co loading on conversion was prominent at temperatures below $400^{\circ}C$ and $450^{\circ}C$ for ethyl acetate and toluene respectively. In a binary mixture of organic compounds, toluene and ethyl acetate showed an inhibition and promotional behaviors respectively, in which the conversion of toluene was decreased at temperatures above $350^{\circ}C$. Inhibition effect of water vapor was negligible at temperatures above $400^{\circ}C$. An artificial neural networks model was developed to predict the conversion efficiency of ethyl acetate on Co-ZSM-5 catalysts based on experimental data. Predicted results showed a good agreement with experimental results. ANN modeling predicted the order of studied variable effects on ethyl acetate conversion, which was as follows: reaction temperature (50%) > ethyl acetate inlet concentration (25.085%) > content of Co loading (24.915%).

Free base meso-tetraarylporphyrins ($H_2T(X)PP$) react with tellurium(IV) chloride ($TeCl_4$) in mild conditions for formation sandwich intermediate sitting-atop (i-SAT) complexes, [$TeCl_4(H_2T(X)PP)_2$]. $^1H$ NMR, $^{13}C$ NMR, UV-vis, FT-IR and elemental analysis were used for characterization of the products. In the proposed structure of the i-SAT complexes, four pyrroles of each porphyrin ring are tilted alternatively up and down and this appropriates suitable orientation of lone pairs of two pyrrolenine nitrogens for electron donation to a tellurium center. $^1H$ NMR and FT-IR results showed that in the produced complex, hydrogen atoms of porphyrin macrocycles remained on the pyrrole nitrogens.

We report the laser-induced formation of peanut-shaped gold nanoparticles (Au nanopeanuts) and gold nanowires (AuNWs), and their morphological properties. Pulsed laser irradiation of citrate-capped gold nanoparticles at 532 nm induces fragmentation, spherical growth, the formation of Au nanopeanuts, and the formation of AuNWs, sequentially. High-resolution transmission electron microscopy images reveal that the Au nanopeanuts are formed by instantaneous fusion of spherical nanoparticles in random orientation by laser heating. Furthermore, Au nanopeanuts are bridged in a linear direction to form AuNWs by an amorphous accumulation of gold atoms in the junction. The laser-produced Au nanopeanuts and AuNWs slowly disintegrate, restoring the spherical shape of the original Au nanoparticles when the laser irradiation is stopped. The addition of citrate effectively prevents them from transforming back to the nanospheres.

To classify Glycyrrhiza species, samples of different species were analyzed by $^1H$ NMR-based metabolomics technique. Partial least squares discriminant analysis (PLS-DA) was used as the multivariate statistical analysis of the 1H NMR data sets. There was a clear separation between various Glycyrrhiza species in the PLS-DA derived score plots. The PLS-DA model was validated, and the key metabolites contributing to the separation in the score plots of various Glycyrrhiza species were lactic acid, alanine, arginine, proline, malic acid, asparagine, choline, glycine, glucose, sucrose, 4-hydroxy-phenylacetic acid, and formic acid. The compounds present at relatively high levels were glucose, and 4-hydroxyphenylacetic acid in G. glabra; lactic acid, alanine, and proline in G. inflata; and arginine, malic acid, and sucrose in G. uralensis. This is the first study to perform the global metabolomic profiling and differentiation of Glycyrrhiza species using $^1H$ NMR and multivariate statistical analysis.

Ligand variation was carried out on a cobalt(III) complex of Salen-type ligand comprised of 1,2-cyclohexenediamine and salicylaldehyde bearing a methyl substituent on 3-position and -[$CMe(CH_2CH_2CH_2N^+Bu_3)_2$] on 5-position, which is a highly active catalyst for $CO_2$/propylene oxide copolymerization. Replacement of the methyl substituent with bulky isopropyl group resulted in alteration of the binding mode, consequently lowering turnover frequency significantly. Replacement with an ethyl group preserved binding mode and activity. Replacement of the tributylammonium unit with trihexylammonium or trioctylammonium, or replacement of 1,2-cyclohexenediamino unit with -$NC(Me)_2CH_2N$- decreased activity, even though the binding mode was unaltered.

The rate constants of solvolyses of 2,2,2-trichloro-1,1-dimethylethyl chloroformate ($\underline{I}$) in 33 solvents can be well correlated using the extended Grunwald-Winstein equation, with incorporation of the $N_T$ solvent nucleophilicity scale and the $Y_{Cl}$ solvent ionizing scale, with sensitivities towards changes in the scale having values of $1.42\;{\pm}\;0.09$ for l and $0.39\;{\pm}\;0.05$ for m, respectively. The activation enthalpies are ${\Delta}H^{\neq}\;=\;12.3$ to $14.5\;kcal{\cdot}mol^{-1}$ and the activation entropies are -28.2 to $-35.5\;cal{\cdot}mol^{-1}{\cdot}K^{-1}$, consistent with the proposed bimolecular reaction mechanism. The kinetic solvent isotope effect of 2.14 in MeOH/MeOD is in accord with a bimolecular mechanism, probably assisted by general-base catalysis.

The new MPV type reagent, Al-methanesulfonyldiisobutylalane ($DIBAO_3SCH_3$), has been prepared and its reducing characteristics in the reduction of selected organic compounds containing representative functional groups have been examined in order to find out a new reducing system with high selectivity in organic synthesis. In general, the reagent is extremely mild, showing only reactivity toward aldehydes, ketones and epoxides. The reagent exhibits a unique reducing applicability in organic synthesis. Thus, the reagent can achieve a clean 1,2-reduction of $\alpha,\beta$-unsaturated aldehydes and ketones to produce the corresponding allylic alcohols in 100% purity. In addition, the reagent shows an excellent regioselectivity in the ring-opening reaction of epoxides. Finally, $DIBAO_3SCH_3$ shows a high stereoselectivity in the reduction of cyclic ketones to produce the thermodynamically more stable epimers exclusively.

A gold nanoparticles modified carbon paste electrode (GN-CPE) has been used for the determination of atenolol (ATN) in drug formulations by cyclic voltammetry (CV), differential pulse voltammetry (DPV) and chronocoulometric methods. The results revealed that the modified electrode shows an electrocatalytic activity toward the anodic oxidation of atenolol by a marked enhancement in the current response in buffered solution at pH 10.0. The anodic peak potential shifts by -80.0 mV when compared with the potential using bare carbon paste electrde. A linear analytical curve was observed in the range of $1.96\;{\times}\;10^{-6}$ to $9.09\;{\times}\;10^{-4}\;mol\;L^{-1}$. The detection limit for this method is $7.3\;{\times}\;10^{-8}\;mol\;L^{-1}$. The method was then successfully applied to the determination of atenolol in tablets and human urine. The percent recoveries in urine ranged from 92.0 to 110.0%.

The electronic absorption spectra of five Schiff bases derived from 2-hydroxy-1-naphthaldehyde with glycine, alanine, leucine, valine and phenylalanine have been measured in various solvents. The observed bands were assigned to the proper electronic transitions and compared with the predicted transitions at the semiempirical level of theory. The calculated equilibrium constants are in agreement with the experimental results, predicting the existence of all studied compounds predominantly or completely in keto-imine tautomerism. On the other hand, a correlation between $\nu\;(cm^{-1})$ (main frequency of each compound) and the well known solvent parameters $E_T$ (30), $\varepsilon_T$, $\pi^*$ been made. Furthermore, the acid dissociation constants, $pK_a$, were determined by using three different spectrophotometric methods.

The reactions of ketene dithioacetals with ethane-1,2-diamine, propane-1,3-diamine, 2-aminoethanol, 3-aminopropanol, and 2-aminoethanethiol in ordinary water in the absence of any acid/base catalyst afforded the heterocyclic ketene N,N-, N,O- and N,S-acetals in good yields.

Yttrium(III) acetate hydrate-catalyzed novel synthesis of 3,4-dihydropyrimidin-2(1H)-(thio)one derivatives was achieved through one-pot three-component condensation of diversified aldehydes, $\beta$-ketoesters and urea or N-methylurea or thiourea with a molar ratio of 1:1:1.4. In comparison to the classical Biginelli approach, this catalytic method has the advantages of short reaction time and improved product yield.

A series of novel chiral tert-amino alcohols 4a-h derived from enantiomerically pure phenylalanine were synthesized efficiently and used as chiral ligands in the catalytic enantioselective ethylation of aldehydes with diethylzinc (diethylzinc-to-aldehyde addition). The use of 10 mol % of the amino alcohols led to the corresponding sec-alcohols with excellent enantioselectivities (up to 100% ee) and high yields.

A series of 13- and 14-membered cyclic enkephalin analogs based on the moderately $\mu$ selective prototype compound Tyr-C[D-$A_2bu$-Gly-Phe-Leu] 8a were synthesized to investigate the structure-activity relationship. The modifications of sequence were mainly focused on two positions 3 and 5, critical for the selective recognition for $\mu$ and $\delta$ opioid receptors. The substitution of hydrophobic $Leu^5$ with hydrophilic $Asp^5$ derivatives led to Tyr-C[D-$A_2bu$-Gly-Phe-Asp(N-Me)] 7 and Tyr-C[D-Glu-Phe-gPhe-rAsp(O-Me)] 5, the peptides with a large affinity losses at both $\mu$ and $\delta$ receptors. The substitution of $Phe^3$ with $Gly^3$ led to Tyr-C[D-Glu-Gly-gPhe-rLeu] 3 and Tyr-C[D-Glu-Gly-gPhe-D-rLeu] 4, the peptides with large affinity losses at $\mu$ receptors, indicating the critical role of phenyl ring of $Phe^3$ for $\mu$ receptor affinities. One atom reduction of the ring size from 14-membered analogs Tyr-C[D-Glu-Phe-gPhe-(L and D)-rLeu] 6a, 6b to 13-membered analogs Tyr-C[D-Asp-Phe-gPhe-(L and D)-rLeu] 1, 2 reduced the affinity at both $\mu$ and $\delta$ receptors, but increased the potency in the nociceptive assay, indicating the ring constrain is attributed to high nociceptive potency of the analogs. For the influence of D- or L-chirality of $Leu^5$ on the receptor selectivity, regardless of chirality and ring size, all cyclic diastereomers displayed marked $\mu$ selectivity with low potencies at the $\delta$ receptor. The retro-inverso analogs display similar or more active at $\mu$ receptor, but less active at $\delta$ receptor than the parent analogs.

A novel Schiff base N-(2,4-dinitro-phenyl)-N'-(1-phenyl-ethylidene)-hydrazine has been synthesized and structurally characterized by X-ray single crystal diffraction, elemental analysis, IR spectra and UV-vis spectrum. The crystal belongs to monoclinic with space group P21/n. The molecules are connected via intermolecular O-$H{\cdots}O$ hydrogen bonds into 1D infinite chains. The crystal structure is consolidated by the intramolecular N-$H{\cdots}O$ hydrogen bonds. weak intermolecular C-$H{\cdots}O$ hydrogen bonds link the molecules into intriguing 3D framework. Furthermore, Density functional theory (DFT) calculations of the structure, stabilities, orbital energies, composition characteristics of some frontier molecular orbitals and Mulliken charge distributions of the title compound were performed by means of Gaussian 03W package and taking B3LYP/6-31G(d) basis set. The time-dependent DFT calculations have been employed to calculate the electronic spectrum of the title compound, and the UV-vis spectra has been discussed on this basis. The results show that DFT method at B3LYP/6-31G(d) level can well reproduce the structure of the title compound.

The family of ClpB protein is a molecular chaperone which protects cellular proteins from being aggregated upon exposure to severe environmental stresses in association with DnaK/DanJ/GrpE in the ATP-dependent manner. In a psychrophilic bacterium which survives at a subzero temperature, any functional role of cold-active ClpB protein can be rather crucial. In order to identify a ClpB encoding gene from a cold-adapted bacterium whose genome sequence has not been fully discovered, we have employed a series of PCR technologies, including a gradient PCR with homologous primers, an inverse PCR and a cassette PCR. The full sequence of PaclpB gene was successfully identified and compared with those of other psychrophilic species. We have further cloned the gene in E.coli expression systems and were able to induce PaClpB protein expression by IPTG, which help us understand a molecular mechanism for survival against extremely cold environments.

Thermal properties of a series of Co $\beta$-diketonates have been systematically investigated and it is found that tris(3,5-heptanedionato) cobalt(III) ($Co(hd)_3$) with the lowest melting point among them can be a better precursor than tris(2,2,6,6-tetramethyl-3,5-heptanedionato cobalt(III) ($Co(tmhd)_3$), one of the most popular precursors to date, under suitable conditions. Isothermal TGA study shows that $Co(hd)_3$ would work better at higher temperature, while $Co(dmhd)_3$ would be a better precursor at lower temperature.

In order to find a relationship between firefly luciferases structure and bioluminescence spectra, we focus on excited substrate geometries which may be affected by rigid luciferases. Density functional theory (DFT) and time dependent DFT (TDDFT) were employed. Changes in only six bond lengths of the excited substrate are important in determining the emission spectra. Analysis of these bonds suggests the mechanism whereby luciferases restrict more or less the excited substrate geometries and to produce multicolor bioluminescence.

Decylthiocyanate (DTC) self-assembled monolayers (SAMs) on Au(111) were prepared by solution and vapor phase deposition methods at $50^{\circ}C$ for 24 h. The formation and surface structure of DTC SAMs were examined using scanning tunneling microscopy (STM). STM imaging revealed that DTC SAMs formed in 1 mM ethanol solution at $50^{\circ}C$ were composed of small ordered domains with lateral dimensions of a few nanometers and disordered phases, whereas DTC SAMs formed in the vapor phase at $50^{\circ}C$ contained two ordered phases: a closely packed c($4{\times}2$) superlattice and a striped phase with an interstripe spacing of 2.6 - 2.8 nm. It was also found that the ordered domain and vacancy island formation for DTC SAMs on Au(111) differs significantly from that of decanethiol SAMs, suggesting that adsorption mechanism is different from each other. From this study, it was confirmed that DTC SAMs with a high degree of structural order can be obtained by vapor phase deposition.

Magnetic beads (Dynabeads$^{(R)}$) embedded in ~1 micron size polystyrene beads bearing surface carboxylic acid groups were modified with aminobenzyl ethylenediaminetetraacetic acid (ABEDTA) to concentrate or separate metal ions using pH gradients on micro and nano scales. The immobilization of ABEDTA was achieved by amide formation. The presence of the metal chelating functional group in the fully deprotonated form was confirmed by FT-IR. The chelation efficiency of beads was tested by determining metal ions in supernatant using GFAAS when pH gradients from 3 to 7. Mixtures of Cu and Mg and of Cd and Mn (at 10 ng/mL of metal) were separated as the difference in formation constant with the functional group of ABEDTA. The separation was repeated twice with relative standard deviation of <18%. A polydimethylsiloxane (PDMS) microchip column packed with EDTA-coated magnetic beads was optimized to concentrate metal ion for practical applications by eluting a Cu solution of micro scale at pH 3.

A novel synthetic route has been developed to prepare $\alpha$-cobalt hydroxide with intercalated nitrate anions. It was successfully synthesized by $\gamma$-ray irradiation under simple conditions, i.e., air atmosphere, without base. Under $\gamma$-ray irradiation, it leads to the formation of layered cobalt hydroxynitrate compounds which have small crystalline size and have the role of a generator of hydroxyl anion. Structural and morphological characterizations were performed by using power X-ray diffraction (XRD), field emission scanning electron microscopy (FE-SEM), and high resolution transmission electron microscopy (HR-TEM). The component and thermal stability of the sample were respectively measured by Fourier transform infrared (FT-IR) spectroscopy, elemental analysis, and thermal analyses, including thermogravimetry (TG) and differential thermal analysis (DTA).

A novel 2',4'-dimethyl carbocyclic adenosine 5'-phosphonic acid analogue (20) was prepared using acyclic stereoselective route from commercially available 4-hydroxybutan-2-one (4). To improve cellular permeability and enhance the anti-HCV activity of this phosphonic acid, a 3',5'-cyclic SATE phosphonodiester nucleoside prodrug (22) was prepared. The synthesized phosphonic nucleoside analogues, (20) and (22), were assayed for their ability to inhibit HCV RNA replication in a subgenomic replicon Huh7 cell line.

Blocking of IL-6 has been postulated to be an effective therapy in the pathogenesis of several inflammatory diseases. The current study was performed to examine the potential effects of alkamides isolated from P. longum and P. nigrum on IL-6 induced Stat3 activation and identify the structure-activity relationship of these alkamides in human hepatoma cells. Among 10 alkamides isolated from P. longum and P. nigrum, compounds 6, 7 and 9 were identified as strong inhibitors of IL-6 action, which inhibit IL-6 induced Stat3-dependent luciferase activities. These inhibitory activities were positively influenced by the presence of piperidine moiety.

Nitrogen-doped $TiO_2$ ($TiO_2$:N) nano-particles with a pure anatase crystalline structure were successfully synthesized through the hydrolysis of $TiCl_4$ in an ammonia aqueous solution. The samples were characterized using X-ray diffraction (XRD), transmission electron microscopy (TEM), $N_2$-sorption, and UV-vis diffuse reflectance spectra (UV-vis DRS) techniques. The absorption edge of nitrogen-doped $TiO_2$ shifted into the visible wavelength region. The photoelectrochemical (PEC) performances were investigated for the $TiO_2$ mesoporous electrodes doped with different nitrogen concentrations. The $TiO_2$:N electrodes exhibited much higher PEC responses compared to the pure $TiO_2$ electrode because of the significantly enhanced visible-photoresponsibility of the $TiO_2$:N electrodes.

A new compound, 4-methoxyl 5-hydroxymethyl benzoic 3-O-$\beta$-D-glucopyranoside (1), has been isolated from the leaves and stems of Acer mandshuricum, along with nine known compounds (2-10). Their structures were determined by a variety of spectroscopic analyses. The effect of compounds 1-10 on the function of osteoblastic MC3T3-E1 cells was examined by determining alkaline phosphatase (ALP) activity, collagen synthesis, and mineralization. Compound 1 significantly increased the function of osteoblastic MC3T3-E1 cells; $5.0\;{\mu}M$ of 1 increased ALP activity, collagen synthesis, and mineralization of MC3T3-E1 cells to 114.7, 119.5, and 108.2% (P < 0.05) of the basal value, respectively. In addition, compounds 2-10 also potently increased the function of osteoblastic MC3T3-E1 cells.

The reduction of [$Os_3(CO)_{11}P(OMe)_3$] and subsequent ionic coupling of the reduced species with $[Ru({\eta}^5-C_5H_5)(CH_3CN)_3]^+$ resulted in the formation of [$Os_3(CO)_{11}P(OMe)_3(Ru({\eta}^5-C_5H_5))_2$] which can be converted to spiked tetrahedral cluster, [$HOs_3(CO)_{11}P(OMe)_3Ru_2({\eta}^5-C_5H_5)(C_5H_4)$] via the intramolecular hydrogen transfer. Due to the unavailability of a suitable single crystal, the PW91/SDD and LDA/SDD density functional methods were used to predict possible structures and the available spectroscopic information (IR, NMR) of [$Os_3(CO)_{11}P(OMe)_3(Ru({\eta}^5-C_5H_5))_2$]. The most probable geometry found by constrained search is the isomer (a2) in which the phosphite, $P(OMe)_3$, occupies an axial position on one of the two osmium atoms that is edge bridged by the $Ru(CO)_2({\eta}^5-C_5H_5)$ unit. By using the most probably geometry, the predicted infrared frequencies and $^1H$, $^{13}C$ and $^{31}P$ NMR chemical shifts of the compound are in the same range as the experimental values. For this type of complex, the LDA/SDD method is appropriate for IR predictions whereas the OPBE/IGLO-II method is appropriate for NMR predictions. The activation energy and reaction energy of the intramolecular hydrogen transfer coupled with the structural change of the transition metal framework were estimated at the PW91/SDD level to be 110.32 and -0.14 kcal/mol respectively.

Ab initio and density functional theory methods have been employed to study all theoretically possible conformers of fluoroacetic acid. Molecular geometries and energetic of cis and trans monomers and cis dimers in gaseous phase have been obtained using HF, B3LYP and MP2 levels of theory, implementing 6-311++G(d,p) basis set. It was found that cis rotamers are more stable. In addition, it was found that in comparison with acetic acid the strength of hydrogen bonding in fluoroacetic acid decreased. The infrared spectrum frequencies and the vibrational frequency shifts are reported. Natural population and atom in molecule analysis performed to predict electrostatic interactions in the cyclic H-bonded complexes and charges. The proton transfer reaction is studied and activation energy is compared with acetic acid proton transfer reaction.

A new and efficient reagent for the conversion of primary and secondary alcohols into their corresponding aldehydes and ketones is introduced. The reagent was easily prepared from the reaction of DBU with molecular bromine in $CHCl_3$. The structure of the reagent as $DBUH^+{Br_3}^-$ was determined by single crystal X-ray diffraction analysis.

A laser ablation-molecular beam/reflectron time-of-flight mass spectrometric technique was used to investigate the ion-molecule reactions that proceed within $Ti^+(CH_3COCH_3)_n$ heterocluster ions. The reactions of $Ti^+$ with $CH_3COCH_3$ clusters were found to be dominated exclusively by an oxidation reaction, which produced $TiO^+(CH_3COCH_3)_n$ clusters. These ions were attributed to the insertion of a $Ti^+$ ion into the C=O bond of the acetone molecule within the heteroclusters, followed by $C_3H_6$ elimination. The mass spectra also indicated the formation of minor sequences of heterocluster ions with the formulas $Ti^+(C_3H_4O)(CH_3COCH_3)_n$ and $TiO^+(OH)(CH_3COCH_3)_n$, which could be attributed to C-H bond insertion followed by $H_2$ elimination and to the sequential OH abstraction by the $TiO^+$ ion, respectively. Density functional theory calculations were carried out to model the structures and binding energies of both the association complexes and the relevant reaction products. The reaction pathways and energetics of the $TiO^+\;+\;CH_2CHCH_3$ product channel are presented.

In this work, equilibrium molecular dynamics (MD) simulations in a microcanonical ensemble are performed to evaluate the friction coefficient of a Brownian particle (BP) in a Lennard-Jones (LJ) solvent. The friction coefficients are determined from the time dependent friction coefficients and the momentum autocorrelation functions of the BP with its infinite mass at various ratios of LJ size parameters of the BP and solvent, ${\sigma}_B/{\sigma}_s$. The determination of the friction coefficients from the decay rates of the momentum autocorrelation functions and from the slopes of the time dependent friction coefficients is difficult due to the fast decay rates of the correlation functions in the momentum-conserved MD simulation and due to the scaling of the slope as 1/N (N: the number of the solvent particle), respectively. On the other hand, the friction coefficient can be determined correctly from the time dependent friction coefficient by measuring the extrapolation of its long time decay to t=0 and also from the decay rate of the momentum autocorrelation function, which is obtained by time integration of the time dependent friction coefficient. It is found that while the friction coefficient increases quadratically with the ratio of ${\sigma}_B/{\sigma}_s$ for all ${\sigma}_B$, for a given ${\sigma}_s$ the friction coefficient increases linearly with ${\sigma}_B$.

An efficient and practical preparation of 2-arylbenzo[b]furan molecules including natural egonol, XH-14, ailanthoidol, and unnatural derivatives is demonstrated using Sonogashira coupling, iodine induced cyclization and Wittig reaction. Anti-inflammatory effects of the prepared benzo[b]furans were examined in lipopolysaccharide (LPS)-stimulated RAW 264-7 macrophages. The results showed that ailanthoidol, XH-14 and three other unnatural derivatives (9-10, 13) inhibited significantly the production of inflammatory mediator nitric oxide without showing cytotoxicity.

Eight hydroxylated stilbene derivatives including resveratrol, desoxyrhapontigenin and piceatannol as potential radical scavenger and tyrosinase inhibitor are synthesized using optimized Wittig-Horner reaction for excellent trans-selectivity in good yields. Antioxidant activity was tested against ABTS radical and tyrosinase inhibitory activity was performed with L-tyrosine as the substrate based on previous procedure with some modification. In general, catecholic stilbenes showed stronger activity against ABTS radical and resorcinolic moiety showed stronger tyrosinase inhibitory activity. Synthetic piceatannol which containing both catecholic and resorcinolic moieties showed the strongest activity in both as ABTS radical scavenger and tyrosinase inhibitor with $IC_{50}$ values of 4.1 and $8.6\;{\mu}M$, respectively.

A series of arylacetylene resins with siloxane units were synthesized by the condensation reactions of m-diethynylbenzene magnesium reagents with various $\alpha,\omega$-bis(chloro)dimethylsiloxanes. These resins are liquids and are miscible with common organic solvents at room temperature. The structures of the resins were characterized by FT-IR, $^1H$ NMR, $^{13}C$ NMR, $^{29}Si$ NMR, and gel permeation chromatography (GPC). The thermal behaviors of the resins were examined with differential scanning calorimetry (DSC). These resins have good processability. They can be thermally cross-linked through the ethynyl groups to produce cured resins. The thermal and thermooxidative stabilities of the cured resins were studied by thermogravimetric analysis (TGA). The cured resins possess high thermal and thermooxidative stability. Their decomposition occurs at above $500^{\circ}C$ in both $N_2$ and air. With increasing the length of siloxane units in the resins, the thermal stability of the cured resins decreases in $N_2$. When the cured resins were sintered above $1450^{\circ}C$ under argon, hard and glassy SiOC ceramics were obtained. These SiOC ceramics have the decomposition temperatures at 5% weight loss above $800^{\circ}C$ in air.

The condensation of several aromatic/heteroaromatic aldehydes with 2-aminothiophenol catalyzed by silica sulfuric acid under microwave irradiation afforded 2-arylbenzothiazoles in high yields and short reaction times under solvent-free conditions. The major advantages of the present method are good yields, ecofriendly, reusable catalyst, mild and solvent-free reaction conditions.

1-(Fluoren-2-yl)-benzo[d][1,2,3]triazoles 5a-b were synthesized starting from 2-nitrofluorene. 2-Nitrofluorenes 1a-b were reduced by catalytic hydrogenation, reacted with 2,4-dinitrofluorobenzene followed by catalytic hydrogenation to afford 2-(N-2,4-diaminophenyl)aminofluorenes 4a-b. Diazotization of 4a-b with $NaNO_2/H_2SO_4$ followed by treatment with $H_3PO_2$ gave 5a-b. Sulfonation of 5a-b yielded 7-benzotriazol-1-yl-fluorene-2-sulfonic acids 6a-b. The structures of 5b and 6b were firmly identified by X-ray crystal analysis in addition to $^1H$ NMR, $^{13}C$ NMR, and elemental analysis.

The titled dye of DBPI gives amplified spontaneous emission (ASE) with maximum at 580 nm upon pumping by nitrogen laser (${\lambda}_{ex}\;=\;337.1\;nm$). The ground state absorption cross section (${\sigma}_A$) and emission cross section (${\sigma}_E$) as well as effective emission cross section(${\sigma}^*_E$) have been determined. The electronic absorption spectra of DBPI were measured in ethanol and tetrahydrofuran at room and low temperature. DBPI displays molecular aggregation in water. The photochemical reactivity of DBPI was also studied in carbon tetrachloride upon irradiation with 525 nm light. The electrochemical investigation of DBPI dye has been carried out using cyclic voltammetry and convolution deconvolution voltammetry combined with digital simulation technique at a platinum electrode in 0.1 mol/L tetrabutyl ammonium perchlorate (TBAP) in two different solvents acetonitrile ($CH_3CN$) and dimethylformamide (DMF). The species were reduced via consumption of two sequential electrons to form radical anion and dianion (EE mechanism). In switching the potential to positive direction, the compound was oxidized by loss of two sequential electrons, which were followed by a fast dimerization and/or aggregation process i.e $EC_{dim1}EC_{dim2}$ mechanism. The electrode reaction pathway and the chemical and electrochemical parameters of the investigated compound were determined using cyclic and convolutive voltammetry. The extracted electrochemical parameters were verified and confirmed via digital simulation method.

Raman spectra of a single layer graphene sheet placed in different gold substrates were obtained and are discussed in the context of surface enhanced Raman scattering (SERS). The gold substrates were composed of a combination of a thermally deposited gold film and a close-packed gold nanosphere layer. The SERS effects were negligible when the excitation wavelength was 514 nm, while the Raman signals were enhanced 3-to 50-fold when the excitation wavelength was 633 nm. The large SERS enhancement accompanied a spectral distortion with appearance of several unidentifiable peaks, as well as enhancement of a broadened D peak. These phenomena are interpreted as the local field enhancement in the nanostructure of the gold substrates. The difference in the enhancement factors among the various gold substrates is explained with a model in which the spatial distribution and polarization of the local field and the orientation of the inserted graphene sheet are considered important.

Three-dimensional superstructures of unique self-assemblies generated by exploring the conformational flexibility of various dipyrromethenes through creation of hydrogen-bonds with metal-halide anions are reported and the conformational diversity is thoroughly described in the solid and solution states by X-ray diffraction analysis and variable temperature NMR spectroscopy. The tetrahedral or octahedral structures of their precursors, various metal-dipyrromethene complexes, are also reported, based on the crystallographic data. STM images of the self-assemblies observed on graphite surfaces present interesting arrangements and appear as tubular bunches.