양이온성 계면활성제인 TTAB(tetradecyltrimethylammonium bromide) 용액에서 4-알킬벤조산 이성질체들의 가용화 현상을 UV/Vis 분광법을 이용하여 연구하였다. 온도변화에 따른 가용화상수($K_s$)값과 임계미셀농도(CMC)값의 변화를 측정함으로써 열역학적으로 분석하였다. 모든 이성질체들의 가용화에 대한 ${\Delta}G^o{_s}$ 값은 측정범위 내에서 모두 음의 값을 나타내었으며, ${\Delta}H^o{_s}$와 ${\Delta}S^o{_s}$ 값은 모두 양의 값을 나타내었다. 또한 4-알킬벤조산 이성질체들의 가용화현상에 미치는 n-부탄올과 NaCl의 효과에 대하여서도 조사하였다. 이러한 첨가제들은 $K_s$와 CMC 값을 동시에 큰 폭으로 변하게 하였으며, 그 결과 4-알킬벤조산 이성질체들은 미셀 속의 중심부 혹은 깊은 palisade 영역에서 가용화되는 것으로 예측할 수 있었다.

In this study we present a new approach for computing the partial atomic charge derived from the wavefunctions of molecules. This charge, which we call the "y_charge", was calculated by taking into account the energy level and orbital populations in each molecular orbital (MO). The charge calculations were performed in the software, which was developed by us, developed using the C# programming language. Partial atomic charges cannot be calculated directly from quantum mechanics. According to a partitioning function, the electron density of constituent molecular atoms depends on the electrostatic attraction field of the nucleus. Taking into account the Boltzmann population of each MO as a function of its energy and temperature we obtain a formula of partial charges.

The anticorrosive effect of 3-Hydroxyflavone (3HF) in combination with quarternary ammonium bromide and iodide salts (QAB and QAI) for aluminium corrosion in NaOH medium was studied at the temperature range of 303K-323K using weight loss study, potentiodynamic polarization study and impedance spectroscopic measurements. The results revealed that the inhibition efficiency increases with the inhibitor concentration and it further increases on the addition of quarternary ammonium bromide and iodide salts. The enhanced inhibition efficiency of the inhibitor in the presence of quarternary ammonium salts may be due to synergistic effect. The adsorption process of 3HF on the aluminium surface obeys Langmuir's adsorption isotherm. The mechanism of adsorption is further supported by Scanning Electron Microscopic study (SEM).

강체구형입자에 대한 Carnahan-Starling식과 인력 포텐셜을 갖는 격자 모델을 이용하여 새로운 2-매개변수 상태식을 유도하였다. 이 식을 이용하여 압축인자를 계산하고 Nelson-Obert 압축인자도표와 비교하여 보았다. 그 결과 이 식은 Redlich-Kwong식과 평균적으로 비슷한 정도로 실험적인 압축인자도표와 일치한다는 것을 알 수 있다. 그런데 새 상태식에서 나타나는 매개변수와 항들은 Redlich-Kwong equation의 경우보다 분명한 물리적 의미를 갖고 있다.

The kinetics of oxidation of nicotinic acid by peroxomonosulfate (PMS) has been studied in acetate buffers. Stoichiometry of the reaction corresponds to the reaction of one mole of the oxidant with a mole of nicotinic acid. N${\rightarrow}$O product has been confirmed both by UV visible and IR spectroscopy. The reaction is second order viz. first order with respect to each reactant. Activation parameters have also been evaluated. A plausible reaction mechanism is mentioned and the derived kinetic rate law accounts for experimental observations.

Syntheses of some novel oxomolybdenum(V) and dioxomolybdenum(VI) complexes with an azo dye methoxyphenolazoantipyrine (HL) derived from 4-aminoantipyrine and 2-methoxyphenol are reported. The complexes have been characterized by elemental analyses, molar conductance, magnetic susceptibility data, IR, UV-Vis, $^1H$ NMR, EPR and FAB mass spectral studies. The physicochemical studies and spectral data indicate that HL acts as a bidentate chelating ligand. The complexes have the general formulae [$MoO(HL)XCl_2$] and [$MoO_2(HL)XCl$],where X=Cl, NCS or $NO_3$. All the complexes are found to have distorted octahedral geometry. Structural and morphological characterization of the complexes [$MoO(HL)Cl_3$](1) and [$MoO_2(HL)Cl_2$](4) before and after gamma ray irradiation,was performed by X-ray diffraction and scanning electron microscopy( SEM).The ligand and the complexes were screened for their possible antimicrobial activities.

$N_2O_2$계 시프염기 리간드인 N,N'-bis(4-methoxysalicylidene)phenylendiamine(4-$CH_3O$-salphen)을 합성하였다. 합성한 4-$CH_3O$-salphen을 이용하여 분광광도법으로 수용액 중의 Cu(II)이온 정량실험을 시도하였다. Cu(II)이온 정량을 위한 최적 실험조건을 구한 결과, 4-$CH_3O$-salphen 농도는 $2.0{\times}10^{-4}\;mol/L$, 용매 DMSO와 물의 비율은 50/50(v/v), pH는 5.5에서, 온도는 $55^{\circ}C$에서 한 시간정도를 물중탕하고, 시료의 흡광도는 388 nm였고, 그 조건에서 검량곡선을 작성하였다. 작성된 검량곡선(${\varepsilon}=3.6{\times}10^4\;mol^{-1}cm^{-1}$)은 $R^2$=0.9963의 상관계수 값을 나타내었다. 이상의 최적화된 실험조건을 이용하여 온천수, 반도체 공장폐수 및 하수 처리장의 처리수를 채취하여 Cu(II)이온을 각각 정량 분석한 결과는 측정 평균값이 기준 값에 대하여 0.6~5.4% 범위에서 잘 일치 하였고, 정량한계는 31.77 ng/mL($5.0{\times}10^{-7}\;mol/L$)이었다.

The main mycobacterial infection in human is tuberculosis caused by Mycobacterium tuberculosis. Tuberculosis is the leading infectious cause of death in the world. Therefore there is continuing and compelling need for new and improved treatment for tuberculosis. The entire logic towards design of new compounds containing 4-hydroxy-N'-(1,3-thiazoldin- 2-yldene)benzohydrazide moiety is basically for superior antimycobacterial activity. The recent advances in QSAR and computer science have provided a systematic approach to design a structure of any compound and further, the biological activity of the compound can be predicted before synthesis. The 3D-QSAR studies for the set of 4-hydroxy-N'-(1,3-thiazoldin- 2-yldene)benzohydrazide and their derivatives were carried out by using V-life MDS (3.50). The various statistical methods such as Multiple Linear Regression (MLR), Partial Least Square Regression (PLSR), Principle Component Regression(PCR) and K nearest neighbour (kNN) were used. The kNN showed good results having cross validated $r^2$ 0.9319, $r^2$ for external test set 0.8561 and standard error of estimate 0.2195. The docking studies were carried out by using Schrodinger GLIDE module which resulted in good docking score in comparison with the standard isoniazid. The designed compounds were further subjected for synthesis and biological evaluation. Antitubercular evaluation of these compounds showed that (4.a), (4.d) and (4.g) found as potent inhibitor of H37RV.

An efficient access, single step and environmentally benign synthesis of a new series of pyrazole containing isoxazolines derivatives were prepared by the condensation of chalcones bearing pyrazole moiety with hydroxyl amine hydrochloride in basic condition by using polyethylene glycol-400 (PEG) as a greener reaction solvent. The advantages of the present methodology are mild reaction condition and avoidance of volatile organic solvent. Furthermore, these newly synthesized compounds were screened for their antimicrobial activity against various pathogens like Escherichia coli (MTCC 2939), Salmonella typhi (MTCC 98), Staphylococcus aureus (MTCC 96), Bacillus subtilis (MTCC 441), Aspergillus niger (MTCC 281), Aspergillus flavus (MTCC 2501), Penicillium chrsogenum (MTCC 160) and Fusarium moniliformae (MTCC 156). Especially compound containing the hydroxyl group in C2-position and presence of halo (I, Br and Cl) groups as substituents at $C_3$ and $C_5$ position on the benzene nucleus showed the higher activity. Furthermore, compounds bearing methyl groups in combination with I and Br which enhanced the activity.

A novel series of benzothiazole derivatives were synthesized and assayed in vivo to investigate their hypoglycemic activity by streptozotocin-induced diebetic model in rat. These derivatives showed considerable biological efficacy when compared to glibenclamide, a potent and well known antidiabetic agent as a reference drug. All the compounds were effective, amongst them 3d showed more prominent activity at 100 mg/kg p.o. The experimental results are statistically significant at p<0.01 and p<0.05 level.

The selection of suitable delignification conditions and optimization of process variables is crucial to the successful operation of chemical pulping processes. Soda pulping of Carpolobia lutea was investigated, as an alternative raw material for pulp and paper production. The process was optimized under the influence of three operational variables, namely, temperature, time and concentration of cooking liquor. Equations derived using a second - order polynomial design predicted the pulp yield and lignin dissolution with errors less than 8% and 11% respectively. The maximum variations in the pulp yield using a second order factorial design was caused by changes in both time and alkali concentration. Optimum pulp yield of 43.87% was obtained at low values of the process variables. The selectivity of lignin dissolution was independent of the working conditions, allowing quantitative estimations to be established between the pulp yield and residual lignin content within the range studied.

Five derivatives of phenylthiourea namely: 1-(4-methoxyphenyl)-3-phenylthiourea (1), 1-(4-methylphenyl)-3- phenylthiourea (2), 1-(4-bromophenyl)-3-phenylthiourea (3), 1-(4-chlorophenyl)-3-phenylthiourea (4) and 1-phenylthiourea (5) have been evaluated as new inhibitors for the corrosion of carbon steel in 2 M HCl solution using potentiodynamic polarization and electrochemical impedance spectroscopy (EIS) techniques. Potentiodynamic polarization measurements showed that these derivatives are mixed-type inhibitors. The inhibition efficiency was found to increase with inhibitor concentration and decreases with rise in temperature. The thermodynamic parameters of adsorption and activation were determined and discussed. Nyquist plots showed depressed semicircles with their centre below real axis. The adsorption process of studied derivatives on carbon steel surface obeys Temkin adsorption isotherm. The synergistic effect of these derivatives and some anions is discussed from the viewpoint of adsorption models. The electrochemical results are in good agreement with the calculated quantum chemical HOMO and LUMO energies of the tested molecules.

이 연구의 목적은 중학교 과학수업에서 나타나는 과학교사의 교수전략을 분석하고, 이러한 전략을 사용하는 이유로 부터 교수지향을 분석하고, PCK의 요소들 사이의 관계를 파악하여 PCK 모델의 개선 방향에 대하여 제안하는 것이다. 이를 위하여 교육 경력 등이 다양한 3명의 교사들을 연구대상자로 선정하였다. 그리고 반 구조화 된 면담과 수업 관찰을 통해 자료를 수집하였다. 얻은 자료로부터 연구대상 교사들의 교수전략의 유형을 분석하여 이를 근거로 교수지향을 판단할 수 있었다. 또한 교수전략을 사용한 이유로부터 교수내용지식의 다른 요소들인 교육과정에 대한 지식과 학습자에 대한 지식이 중요하게 영향을 미쳤음을 확인할 수 있었다. 따라서 수업을 통해 드러나는 실천적 교수전략은 내면화된 교수지향을 판단하는 가장 효율적인 방법이며, 교육과정에 대한 지식과 학습자에 대한 지식은 교수전략을 형성하는 근간이 되는 PCK 요소임을 확인하였다. 이러한 연구 결과를 토대로 PCK 모델 개선의 필요성을 제안하였다.

화학교육 연구의 최근 동향을 파악하기 위하여 국내와 국외 화학교육 학술지에 게재된 논문을 비교 분석하였다. 국내 학술지로는 대한화학회지와 한국과학교육학회지를 선택하였고, 국외 학술지로는 Journal of Chemical Education을 선택하였다. 세 학술지에 2000년에서 2009년까지 10년간 게재된 논문을 분석하였다. 연구 결과, 연구 주제로 '교수법 및 교육공학', '학습자 특성', '화학 개념 및 실험' 순서로 많이 연구되었고, 한국의 사회적 특성이 반영된 '교육과정 및 교과서' 연구도 종종 이루어졌다. 연구에서 다루어진 화학교육 목표는 '개념 이해 및 개념 변화'가 가장 많았고, 국외의 경우 '성취도 또는 성적'이, 국내의 경우 '실험·탐구 능력'과 '태도, 흥미, 동기'가 두 번째로 많았다. 연구 대상으로 국내에서는 중학생과 고등학생을 대상으로 하는 연구가 많은 반면 국외에서는 대학생을 대상으로 하는 연구가 많아, 국내 연구에서 고등교육에 대한 관심이 요구된다. 연구 방법으로 '조사 및 검사'가 가장 많이 사용되었고, 국내의 경우 '자료 분석 및 내용 분석'과 '실험 연구', 국외의 경우 '실험 연구'가 두 번째로 많았다. 미래의 화학교육 연구에 대한 시사점을 논의하였다.