Computational studies were carried out on the opiates morphine, heroin, codeine, pentazocine, and buprenorphine, under the density functional theory. The geometric parameters of the pharmacophore and substituents were evaluated at the B3LYP/6-31+G(d) level of theory. The electronic structure calculations were performed using the same hybrid functional at the B3LYP/6-311++G (d,p) level of theory. The atomic charges were obtained by Mulliken population analysis. Given the reported biological activity, calculated partition coefficients, and electronic and geometric analysis, pentazocine and buprenorphine were chosen as models for proposed analogues. These analogues were then studied and compared with the model molecules. The study reveals that the geometry and electronic structure of the pharmacophore remains consistent in the presence of different substituents. Because the proposed analogues preserve the studied properties of the model molecules, it is likely that these analogues display biological activity.

The interaction of dichlorophenol isomers with the micellar system of TTAB (tetradecyltrimethylammonium bromide) was studied by the UV/Vis spectrophotometric method. The solubilization constants () of dichlorophenol isomers into the micellar system have been measured with the change of temperature and the various thermodynamic parameters have been calculated and analyzed from these changes. The results show that the values of and are all negative within the measured temperature range. The effects of additives (n-butanol and NaCl) on the solubilization of dichlorophenol isomers have been also measured. There was a great change on the values of and CMC simultaneously with these additives. From these changes we can postulate the solubilization sites of each isomers in the micellar system of TTAB.

We have investigated the growth kinetics of Al oxide film by anodization in sulfuric acid solution and the electronic properties of this film using electrochemical impedance spectroscopy. Al oxide film consisted was grown based on the point defect model and shown the eclctronic properties of n-type semiconductor.

The theoretical calculations for , , (n = 3-6) have been considered at the B3LYP level of theory with the 6-311G basis set. The optimized geometries, harmonic vibrational frequencies, and binding energies are evaluated to elucidate the thermodynamic stability and spectroscopic properties. The harmonic vibrational frequencies for the molecules considered in this study show all real numbers implying true minima and the binding energies are corrected using zero-point vibrational energies (ZPVE). The binding energies and average energies due to increasing of BH monomer are predicted.

A series of macrocyclic complexes of the type [M(L/L')]. and [VO(L/L')()]., where L/L' is a Schiff base "3,4,10,11-tetraphenyl/tetramethyl-1,2,5,6,8,9,12,13-octaaza cyclotetradeca-2,4,9,11-tetraene-7,14-dithione" derived from thiocarbohydrazide (TCH), benzilmonohydrazone (BMH)/diacetylmonohydrazone (DMH) and carbon disulphide, M = (VI), Th(IV) and ZrO(IV), n = 2, 4, m = 2, 3, have been synthesized via metal ion template methods. The complexes are characterized on the basis of elemental analysis, thermal analysis, molar conductivity, magnetic moment, electronic, infrared and -NMR spectral studies. The ESR and cyclic voltammetry studies of the vanadyl complexes have been carried out. The results indicate that the VO(IV) ion is penta-coordinated yielding paramagnetic complexes; (VI) and ZrO(IV) ions are hexacoordinated where as Th(IV) ion is octa-coordinated yielding diamagnetic complexes of above composition.

New complexes cis-[], trans-[], [Pd(Hapdhba)Cl()], [Pd(bpy)(Hapdhba)]Cl, [Ag(bpy)(Hapdhba)], [], [] and [Au(Hapdhba)] are reported, where apdhba is the Schiff-base derived from 2-aminopyrimidine and 2,4-dihydroxy benzaldehyde. The complexes were characterized by IR, electronic, NMR and mass spectra, conductivity, magnetic and thermal measurements. The inhibitive effect of apdhba for the corrosion of copper in 0.5 M HCl was also determined by potentiodynamic polarization measurements.

A simple, efficient and an environmental friendly method have been developed for the synthesis of substituted indole from aryl hydrazines and aldehydes/ketones with HPA-phosphomolybdic acid as a heterogeneous catalyst. The catalyst is nontoxic and recyclable.

Ethyl 1-aminotetrazole-5-carboxylate (1) reacted with hydrazine hydrate to give the corresponding aminohydrazide 2. Cyclization of 2 by carbon disulfide yielded 1,3,4-oxadiazole-5-thiol structure 3. Reaction of 3 with either chloroacetone or ethyl chloroacetate furnished S-acyl 1,3,4-oxadiazole derivatives 4 and 5, respectively. Also compound 3 reacted with hydrazine hydrate afforded 4-amino-1,2,4-triazole-5-thiol derivative 6. 6-Methyl-1,3,4-triazolo[3,4-b]-1,3,4-thiadiazole structure 7 was synthesized by reaction of aminothiol 6 with glacial acetic acid. Diazotization of 1 with sodium nitrite in presence of hydrochloric acid yielding the diazonium salt which on treating with hippuric acid, oxazolone derivative 8 was obtained. Furthermore, tetrazolo[5,1-f]-1,2,4-triazine 9 was constructed via cyclization of aminoester 1 with formamide. Compound 9 reacted with carbon disulfide to furnish 8-thione derivative 10 which reacting with chloroacetone, ethyl chloroacetate, and hydrazine hydrate, the corresponding chemical structures 11, 12, and 13 were synthesized. 1,2,4-Triazolo[4,3-d]tetrazolo[5,1-f]-1,2,4-triazines 14 and 15 were resulted by treating of compound 13 with triethyl orthoformate, and glacial acetic acid, respectively. The structures of the newly synthesized products were elucidated according to elemental analyses and spectroscopic evidences. Some of the representative members of the prepared compounds were screened for antimicrobial activity.

Here we describe a fast and rapid technique for preparation of amino acid hydrazide as well as peptide hydrazide derivatives using diisopropylcarbodiimide (DIC)/1-hydroxybenzotriazoles (HOXt) (X = A or B) under microwave irradiation employing a multimode reactor (Synthos 3000 Aton Paar, GmbH, 1400 W maximum magnetron). A comparison between conventional and microwave irradiation was described. The microwave methodology is rapid, convenient, proceeds under mild conditions. Diisopropylcarbodiimide (DIC)/7-aza-1-hydroxybenzotriazole (HOAt) always gave much better yield (95 - 98%) and purity than diisopropylcarbodiimide (DIC)/1-hydroxybenzotriazole (HOBt).

A series of some biologically active halogenopurines were synthesized from commercially available guanine (1). The reaction of guanine with acetic anhydride yielded 2,9-diacetylguanine (2-1) by acetylation reaction. Further treatment of 2-1 with by PEG-2000 phase transfer catalysis furnished the important compound 3a, then 2-amino-6-halogenopurines (3b-d) were obtained through chlorine-exchange halogenations between KX and 3a by TPPB phase transfer catalyst. Further, 2-halogenopurines (2-2a-d, 4-2a-d, 5a-d) were efficiently prepared from 2-amino-6-substituted purines (1, 3a, 4-1) via a diazotization catalyzed by their corresponding CuX, and some new compounds 2-2a, 2-2c, 2-2d, 4-2c, 4-2d, 5b, 5c and 5d have been discovered. The structures of synthesized compounds were mainly established on the basis of their elemental analysis, NMR, as well as their mass spectral data. All the title compounds were screened for their antifungal activities, and some of the compounds showed promising activity.

Sodium hydrogen sulphate (), n-tetra butyl ammonium bromide (TBAB) as a phase transfer catalyst (PTC) in water, and 1-butyl-3-methyl imidazolium hydrogen sulphate [bmim] as ionic liquid (IL) has been used as a mild reaction promoter for the cyclocondensation of formalin, -naphthol and aromatic amines to afford respective 2,3-dihydro-2-phenyl-1H-naphtho-[1,2-e] [1,3] oxazine derivatives. The present protocols are greener, high yielding and involved the nonchromatographic isolation procedure.

HPLC analysis of a commercial herb drink marketed as a functional food revealed to contain an unauthorized substance similar to sildenafil, the active ingredient of the prescription drug Viagra approved for the treatment of male erectile dysfunction. In order to identify the illegal additive, the herb drink was extracted with methylene chloride, and the extract was purified further using semipreparative HPLC. The chemical structure of the isolated substance was elucidated based on IR, LC/MS-ESI, and NMR spectroscopy, which showed the characteristics similar to sildenafil with minor modification. The only difference was the substitution of the methylpiperazine moiety of sildenafil to the hydroxyethylpiperazine group of the illegal additive.

In this study, the improved large-scale synthetic route for epinastine hydrochloride, the second-generation antihistamine, was developed. The original synthetic route involves the synthesis of an aminomethyl derivative, the main intermediate, and in this process hazardous materials such as very toxic phosgene and sodium cyanide along with the explosive and expensive aluminum chloride and lithium aluminum hydride were used. In order to improve the synthetic route, we developed industrially very useful process to prepare the aminomethyl intermediate by the synthesis of the phthalimidomethyl derivative first and easy removal of the phthalyl group using hydrochloric acid or methyl hydrazine, and hazardous materials and expensive reagents were excluded in this process.

The fluorescence detection of intracellular metal ions are high interest in the fields of organic molecular chemistry and cellular biology. This study was purposed to detection for mercury and zinc in the cell using fluorescent chemosensor (FS). FS exhibits a weak fluorescence, but emits strong fluorescence upon Zn complexation. The increased fluorescence of the 2FS/Zn can be quenched completely by addition of only 1 equiv of Hg with the formation of complex FS-Hg. Four cell lines (LLC-MK2, Hela, HT29 and AMC-HN3) were used for fluorescence imaging by confocal microscope. The cell viability MTT (3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide) assay was evaluated after cell treatment of FS, Zn, FS-Zn, Hg on LLC-MK2 cell line. The cytotoxicity of FS was showed to viability over 80%. This study has shown that FS can be detected for selective imaging of Zn and Hg in living cells.

We manufactured functional contact lens materials using 2-hydroxy-4-methoxy-benzophenone, titanium(VI) isopropoxide and nanogold, nanoplatinum with UV-blocking and antimicrobial effects. Contact lens was manufactured by cast mould method. The resulting mixture was copolymerized by heating at for about 40 min, at for about 40 min, and finally at for about 40 min. The refractive index of 1.434 ~ 1.436, water content of 35.24 ~ 36.32%, and visible transmittance of 88.3 ~ 90.8% were obtained for the contact lens materials. The polymer materials satisfied the physical properties required to make the material suitable to be applied as a functional material for ophthalmological purposes.

Using interesting video clips corresponding to lesson subjects for students who favour visual representation is one of the good methods to enhance students' preference for science class. There are many moving picture web sites to get video clips easily via internet and 'YouTube' is very popular and one of the largest reservoir. In this study, every student in the 'Chemistry I' class, which is a class for 11th grade, was requested to search a video clip corresponding to lesson subjects and to make a presentation in the class. After 1st semester, students' response about the class using YouTube was examined by survey. As a result, students preferred and were interested in the class using YouTube than class centered on textbook. And students preferred YouTube clips showing unusual experiments that were related with contents of subject. In addition, experiments and watching their real phenomena were an interesting factor and helpful factor of learning chemistry in YouTube video clips, respectively. However, translation of English used in the video clips seemed to be a difficult part for students.

This study analyzed the vocabulary level in the 'Water' unit of chemistry I textbook. It also analyzed its relevance to the 11th graders' vocabulary level. The main tool for analyzing vocabulary level was SWA(Science Word Analysis) program which was referenced the Standard Korean Dictionary and Graduated Vocabulary of Korean Language Education. The results in this study turned out to be as follows: The distribution of scientific vocabulary level increased from Level-1 to Level-3 and showed a tendency to decrease from Level-3 until Level-5. The average percentage of Out of level is the largest as 37%. The highest percentage of non-scientific vocabulary was Level-1. The distribution of non-scientific vocabulary level decreased progressively. The Level-5 and Out of level are used 18% averagely. So, there are 6 vocabularies of Level-5 and 82 vocabularies of extra-level inappropriate in scientific vocabularies. And there are 53 vocabularies of Level-5 and 145 vocabularies of Out of level inappropriate in non-scientific vocabularies. Therefore, the overall state of textbooks for grade 11 students are reasonable. But there are a great many vocabularies inappropriate for them. Those should be used minimum, and to be changed to the 1-4 of level vocabulary as stated in the student's level of understanding of appropriate vocabulary.

The purposes of this study are to investigate the description of scientifically debatable carbonic acid in the Korean high school textbooks, characterize the physical properties of 'carbonic acid solutions' by using an MBL set-up and compare the properties with textual ones. Four different aqueous solutions of carbon dioxide have been prepared and analyzed: naturally aerated aqueous solution, dry ice-dissolving solution, -bubbling solution and commercial carbonic acid water. Experimental findings showed that pH and conductivity of these 4 solutions ranged from 3.85 to 5.66 and from 0.21 /cm to 272.1 /cm, respectively. Out of these solutions, the dissociation constant() of the bubbling solution at room temperature could be calculated to which value is comparable to the textual within experimental errors, which means that textual compound is not pure carbonic acid but the equilibrated mixture of carbonic acid and the aqueous solution of carbon dioxide. On the other hand, textual analysis showed that most of high school textbooks used carbonic acid as an example of weak acid and buffer solution of the blood but none of them distinguished the carbonic acid from the aqueous solution of carbon dioxide. Only one textbook, however, tiered two species in the chemical equation.