Olmutinib, N-[3-({2-[4-(4-methylpiperazine-1-yl)aniline]thieno[3,2-d]Pyrimidin-4-yl}oxy)phenyl]prop-2-enamide dihydrochloride monohydrate, $Olita^{TM}$ is an oral, third-generation epidermal growth factor receptor tyrosine kinase inhibitor (EGFR TKI) that was developed by Boehringer Ingelheim and Hanmi Pharmaceutical Co. Ltd for the treatment of non-small cell lung cancer (NSCLC). The aim of this work was to investigate the existence of polymorphs and pseudopolymorphs of olmutinib. Three crystal forms of olmutinib have been isolated by recrystallization and characterized by differential scanning calorimetry (DSC), thermogravimetric (TG) analysis and powder X-ray diffractometry (PXRD). From the DSC and TG data it was confirmed that Form 1 is monohydrate, Form 2 is dihydrate, Form 3 is 1.5 hydrate. The PXRD patterns of three crystal forms were different respectively. After storage of 1 month at $2^{\circ}C$, 24% RH (Relative Humidity), Form 1, Form 2, and Form 3 were not transformed.

The new experimental data of liquid-liquid equilibrium (LLE) of aqueous two-phase system (ATPS) consisting of poly(ethylene glycol) 3000 + tri-potassium citrate at different pH were presented. It was found that an increase in pH resulted in the expansion of the two-phase region. The TLL and STL increased with increasing the pH values. The Merchuk equation can be appropriately employed to correlate the binodal curves and also the tie-line compositions were adjusted to both the Othmer-Tobias and Bancroft equations. In order to calculate the compositions of the phase and the ends of the tie-lines, density and refractive indices as two physical properties were used. Finally, the extended UNIQUAC, UNIFAC, Virial-(Mobalegholeslam & Bakhshi) and modified UNIQUAC-FV were used to measure the phase equilibria at different pH. The results of the models suggested that it can be used quite well to correlate the LLE in an aqueous solution of polymer-salt.

In this work, we discuss where the failure of Kohn-Sham Density Functional Theory (DFT) occurs in weak interactions. We have adopted density-corrected density functional calculations and dispersion correction separately to find out whether the failure is due to density-driven error or functional error. The results of Benzene Ar complex, one of the most common examples of van der Waals interactions, show that DFT calculations of van der Waals interaction suffer from functional error, rather than density-driven error. In addition, errors in DFT calculations of the S22 dataset, which contains small to relatively large (30 atoms) complexes with non-covalent interactions, are governed by functional errors.

A potentially tetradentate Schiff base ligand, 2-((2-((pyridin-2-ylmethylene)amino)ethyl)amino)ethan-1-ol (PMAE), and its cadmium(II) complex, [$Cd(PMAE)I_2$] (1), were prepared and characterized by elemental analysis, FT-IR, Raman, $^1H$ and $^{13}C$ NMR spectroscopies and single-crystal X-ray diffraction. In the crystal structure of 1, the cadmium atom has a slightly distorted square-pyramidal geometry and a $CdN_3I_2$ environment in which the PMAE acts as an $N_3$-donor. In the crystal packing of the complex, the alcohol and amine groups of the coordinated ligands participate in hydrogen bonding with iodide ions and form $R^2{_2}(14)$ and $R^2{_2}(8)$ hydrogen bond motifs, respectively. In addition to the hydrogen bonds, the crystal network is stabilized by ${\pi}-{\pi}$ stacking interactions between pyridine rings. The thermodynamic stability of the isolated ligand and its cadmium complex along with their charge distribution patterns were studied by DFT and NBO analysis.

N,N'-bis(ethyldihydrogen phosphate)-1,4,5,8-naphthalene bis(dicarboximide) (EPNI) and N,N'-bis(ethyldihydrogen phosphate)-3,4,9,10-perylene bis(dicarboximide) (EPPI) and their zirconium bisphosphate multilayers (Zr-EPNI and Zr-EPPI), that had been briefly reported by us, were further investigated in terms of their electrochemical properties. EPNI in aqueous solution showed typical two reversible reductions at ITO electrode but the reductions were strongly dependent on solution pH while EPPI showed only an irreversible reduction. The single and mixed multilayers of Zr-EPNI and Zr-EPPI were well constructed on ITO electrode by the alternate adsorptions of zirconium ion and the bisimides. While Zr-EPNI multilayer on ITO electrode showed single broad reversible reduction with $E_{1/2}=-0.68V$, Zr-EPPI gave two separated reductions at $E_{1/2}=-0.54$ and -0.81 V vs SCE, quite differently from the solution properties. The average layer densities of the multilayers were estimated as $1.5{\times}10^{-10}$ and $2.3{\times}10^{-10}mol/cm^2$ for Zr-EPNI and Zr-EPPI, respectively. Both the monolayers of Zr-EPNI and Zr-EPPI could not completely block the electron transfer between $Fe(CN){_6}^{3-}$ in solution and ITO electrode but 3-5 layers of Zr-EPNI and Zr-EPPI could block it completely and mediated the one-way electron transfer at the potential shifted to their reduction potentials. When the monolayer of zirconium 1,10-decanediylbisphosphonate (Zr-DBP) was used as a sublayer of Zr-EPNI and Zr-EPPI layers, the mediated electron transfer became prominent without any direct electron transfer.

Because arsenic (As) is a chemical substance toxic to humans, there have been extensive investigations on the development of As detection methods. In this study, the electrochemical determination of As on nanoporous gold (NPG) electrodes was investigated using anodic stripping voltammetry. The electrochemical surface area of the NPG electrodes was controlled by changing the reaction times during the anodization of Au for NPG preparation, and its effect on the electrochemical behavior during As detection was examined. The detection efficiency of the NPG electrodes improved as the roughness factor of the NPG electrodes increased up to around 100. A further increase in the surface area of the NPG electrodes resulted in a decrease of the detection efficiency due to high background current levels. The most efficient As detection efficiency was obtained on the NPG electrodes prepared with an anodization time of 50 s. The effects of the detection parameters and of the Cu interference in As detection were investigated and the NPG electrode was compared to flat Au electrodes.

The synthesis of N-substituted POSS-imidazole in one pot typically prepared using the condensation method from diketone and aminopropylisobutyl-POSS. A wide variety of functional groups and substitution patterns were tolerated under the present procedure. The resulting compounds can be used as valuable products allowing for the elaboration to OLED, DSSC building block.

본 연구는 3가지 산-염기 모델의 관계에 대한 화학교사들의 인식을 알아보았다. 또한 모델의 관계에 대한 인식이 각 모델에서 사용되는 개념에 대한 해석에 어떠한 영향을 주는지를 알아보았다. 교사의 인식과 해석을 알아보기 위해 24명의 화학교사를 대상으로 설문지와 면담이 진행되었다. 분석 결과, 대부분의 화학교사들은 3가지 모델을 확장적 포함 관계로 인식하였다. 이러한 인식은 교과서의 서술과 관련이 있다. 이러한 모델의 관계에 대한 인식은 각 모델의 산, 염기 개념을 해석하는 과정에 영향을 주었다. 본 연구를 통해 화학교사들이 다양한 모델의 역할을 아는 것이 필요하다고 주장하였다.