• Bulletin of the Korean Chemical Society
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• 제33권3호
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• pp.1029-1036
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• 2012

Push-pull-type copolymers - low-band-gap copolymers of electron-rich fused-ring units (such as cyclopentadithiophene; CPDT) and electron-deficient units (such as benzothiadiazole; BT) - are promising donor materials for organic solar cells. Following a design principles proposed in our previous study, we investigate the electronic structure of a series of new CPDTBT derivatives with various electron-withdrawing groups using the time-dependent density functional theory and predict their power conversion efficiency from a newlydeveloped protocol using the Scharber diagram. Significantly improved efficiencies are expected for derivatives with carbonyl [C=O], carbonothioyl [C=S], dicyano [$C(CN)_2$] and dicyanomethylene [C=$C(CN)_2$] groups, but these polymers with no long alkyl side chain attached to them are likely to be insoluble in most organic solvents and inapplicable to low-cost solution processes. We thus devise several approaches to attach alkyl side chains to these polymers while keeping their high efficiencies.

• Bulletin of the Korean Chemical Society
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• 제33권3호
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• pp.1037-1041
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• 2012

The nucleophilic substitution reactions of (2R,4R,5S)-(+)-2-chloro-3,4-dimethyl-5-phenyl-1,3,2-oxazaphospholidine 2-sulfide (3) with substituted anilines ($XC_6H_4NH_2$) and deuterated anilines ($XC_6H_4ND_2$) are investigated kinetically in acetonitrile at $5.0^{\circ}C$. The anilinolysis rate of 3 involving a cyclic five-membered ring is considerably fast because of small negative value of the entropy of activation (${\Delta}S^\neq=-2cal\;mol^{-1}\;K^{-1}$) over considerably unfavorable enthalpy of activation (${\Delta}H^\neq=18.0\;kcal\;mol^{-1}$). Great enthalpy and small negative entropy of activation are ascribed to sterically congested transition state (TS) and bulk solvent structure breaking in the TS. A concerted $S_N2$ mechanism with a backside nucleophilic attack is proposed on the basis of the secondary inverse deuterium kinetic isotope effects, $k_H/k_D$ < 1.

• 대한화학회지
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• 제51권3호
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• pp.232-239
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• 2007

1,1'-Bis(dimethylsilyl)ferrocene과 다양한 aldehydes를 소량의 Ni(PEt3)4 촉매하에서 반응시켰을 경우 hydrosilylation 반응에 의한 비고리형의 monohydrosilylation 된 생성물이 얻어졌다. 그러나 촉매를 Ni(PEt3)4 대신에 (C2H4)Pt(PPh3)를 사용한 경우에는 고리형의 double silylation 된 6각 고리 생성물이 얻어졌다. 특히 Pt 촉매하에서 4-cyanobenzaldehyde silylation 반응은 double silylation 된 5,6-ferrocenylene-1,1,4,4-tetramethyl-2-oxa-2-cyanophenyl-1,4-disilacyclohexane의 결정을 얻었다.

• Bulletin of the Korean Chemical Society
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• 제34권6호
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• pp.1814-1822
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• 2013

By using density functional theory calculations, we have performed a systemic study on the electronic structures and topological properties of interactions between N-butylpyridinium nitrate ($[BPY]^+[NO_3]^-$) and thiophene (TS), benzothiophene (BT), dibenzothiophene (DBT), naphthalene (NAP). The most stable structure of $[BPY]^+[NO_3]^-$ ion pair indicates that hydrogen bonding interactions between oxygen atoms on $[NO_3]^-$ anion and C2-H2 on pyridinium ring play a dominating role in the formation of ion pair. The occurrence of hydrogen bonding, ${\pi}{\cdots}$H-C, and ${\pi}{\cdots}{\pi}$ interactions between $[BPY]^+[NO_3]^-$ and TS, BT, DBT, NAP has been corroborated at the molecular level. But hydrogen bonding and ${\pi}{\cdots}{\pi}$ interactions between $[BPY]^+[NO_3]^-$ and NAP are weak in terms of structural properties and NBO, AIM analyses. DBT is prior to adsorption on N-butylpyridinium nitrate ionic liquid.

• 한국음향학회:학술대회논문집
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• 한국음향학회 1999년도 학술발표대회 논문집 제18권 2호
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• pp.275-280
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• 1999

Deep-water sonar transducers of FFR (Free Flooded Ring) type have been designed using a coupled FE-BEM. The proposed sonar transducers are composed of piezoelectric ceramic tubes and structural steel materials for simple fabrication. In order to have an omnidirectional beam pattern around 30 kHz, a conic steel is placed below a piezoelectric tube or a steel disc is placed between two piezoelectric tubes. The dynamics of the sonar transducer is modelled in three dimensions and is analyzed with external electrical excitation conditions. Various results are available such as directivity patterns and transmitting voltage responses. The most optimal structure and dimensions of the steel material were calculated, so that the beam patterns of the sonar transducers had +/- 3 dB omnidirectivity at 30 kHz.

• 통합자연과학논문집
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• 제10권2호
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• pp.78-84
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• 2017

CXC chemokine receptor 2 (CXCR2) is a prominent chemokine receptor on neutrophils. CXCR2 antagonist may reduce the neutrophil chemotaxis and alter the inflammatory response because the neutrophilic inflammation in the lung diseases is found to be largely regulated through CXCR2 receptor. Hence, in the present study, Hologram based Quantitative Structure Activity Relationship Study was performed on a series of CXCR2 antagonist named pyrimidine-5-carbonitrile-6-alkyl derivatives. The best HQSAR model was obtained using atoms, bonds, and chirality as fragment distinction parameter using hologram length 151 and 6 components with fragment size of minimum 4 and maximum 7. Significant cross-validated correlation coefficient ($q^2=0.774$) and non cross-validated correlation coefficients ($r^2=0.977$) were obtained. The model was then used to evaluate the six external test compounds and its $r^2_{pred}$ was found to be 0.614. Contribution map show that presence of cyclopropyl ring and its bulkier substituent's makes big contributions for improving the biological activities of the compounds. We hope that our HQSAR model and analysis will be helpful for future design of novel and structurally related CXCR2 antagonists.

• 대한기계학회:학술대회논문집
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• 대한기계학회 2001년도 춘계학술대회논문집E
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• pp.690-695
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• 2001

The three-dimensional spatial structures of impeller flow created by a six bladed Rushton turbine have identified based on the volumetric velocity information from multi-plane stereoscopic PIV measurements. A total of 10 planes with 2 mm space with a 50 mm by 64 mm size of the field of view were targeted. To reduce the depth of focus, we adopted an angle offset configuration which satisfied the Scheimpflug condition. The distortion compensation procedure was utilized during the in situ calibration. Phase-locked instantaneous data were ensemble averaged and interpolated in order to obtain mean 3-D, volumetric velocity fields on a 60 degree sector of a cylindrical ring volume enclosing the turbine blade. Using the equi-vorticity surface rendering, the spatial structure of the trailing vortices was clearly demonstrated. Detail flow characteristics of the radial jet reported in previous studies of mixer flows were easily identified.

• Bulletin of the Korean Chemical Society
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• 제27권10호
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• pp.1531-1536
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• 2006

Microsomal prostaglandin $E_2$ synthase (mPGES-1) is an enzyme that is associated with inflammation, pain, fever and cancer. Hologram quantitative structure activity relationship (HQSAR) was conducted on the series of MK-886 compounds acting as mPGES-1 inhibitors. A training set with 24 compounds was used to establish the HQSAR model. The best model was chosen based on the cross-validated correlation coefficient ($q^2$=0.884) and the correlation coefficient($r^2$=0.976). The model was utilized to predict the activity of the eight-test set of compounds giving the predictive $r^2$ value of 0.845. The descriptors of the model are based on fragment distinction (atoms, bond and connectivity) and fragment size (2-5 atoms). The atomic contribution maps generated from HQSAR were useful in identifying the important structural features responsible for the inhibitory activity of MK-886 inhibitors. Based on the generated model, the presence of hydrophobic biphenyl group seems to enhance inhibition of mPGES-1 that is in agreement with the previous experiments. In addition, it seems important for a halogen to be substituted to the biphenyl ring and for an acyl group to be attached to the indole moiety for enhanced activity.

• 한국식품영양과학회지
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• 제24권5호
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• pp.702-706
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• 1995

A major component(compound A) in the ethylacetate fraction exhibited a strong antimicrobial activity was identified by UV, IR, FABMS and NMR. The compound A showed strong absorbance at 209, 259 and 359nm, indicating a flavonoid ring structure. IR spectrum possessed absorbance of OH at 3400∼3300cm-1, ketone at around 1650cm-1, and aromatic C=C at around 1660cm-1. Molecular weight of the compound A calculated as 478 from the information of m/z 479(M＋H)+ and m/z 477(M-H)+ in the FABMS spectrum. Molecular formula of this compound was found to be C22H22O12 from m/z 479.1220(＋3.1mmu for C22H23O12) of HRFABMS spectrum and from 13C-NMR spectrum. 1H-NMR and 13C-NMR spectra of the compound A revealed aromatic proton and benzene rings. Distortionless enhancement by polarization transfer(DEPT) exhibited that the compound A possessed 10 quaternary carbons and 3 substituted benzene rings including a methoxy group substitution. The compound A was identified as isorhamnetin 3-O-β-glucopyranoside by spectrophotometric methods in conjunction with 1H-1H COSY, 1H-13C COSY and HMBC, which revealed a flavone with OH group at 3, 5, 7, and 4' and methoxy group at 3' positions esterified to glucose.

• 천문학회보
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• 제40권2호
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• pp.40.3-41
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• 2015

We performed simultaneous observations of H2O and SiO masers toward VX Sgr using the Korean VLBI Network (KVN) and Source Frequency Phase Referencing (SFPR) method. The observations were carried out at 5 epochs from 2014 February to 2015 June. The relative locations of the SiO with respect to the H2O maser emission were determined at two epochs by SFPR for the first time. The H2O masers show well developed asymmetric outflow features which are spread up to ~300 mas in diameter. On the other hand, the SiO masers show a ring-like structure close to the central star with ~ 30 mas diameter. The SFPR observational results at two epochs (${\varphi}=0.83$ and 0.99) provide similar relative locations of H2O and SiO maser features. These superposed maps of H2O and SiO masers lead us to investigate the development of outflow motions from relatively spherical SiO maser regions close to central star to aspherical H2O maser regions according to optical phase of stellar pulsation together with the prediction of the position of central star.