• 대한화학회지
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• 제24권2호
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• pp.108-114
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• 1980

정전기적모델과 결합의 단순한 부가성을 이용하여 아주 극성인 화합물의 표준생성열$({\Delta}H_f\;^{\circ})$를 계산하는 간단한 방법을 제안하였다. 이 ${\Delta}H_f\;^{\circ}$에 대한 할로메탄의 bond 기여도는 각각 ${\Delta}H_f\;^{\circ}(C-F)=-36.44\;kcal/mole,\;{\Delta}H_f\;^{\circ}(C-Cl)=-2.57\;kcal/mole,\;{\Delta}H_f\;^{\circ}(C-Br)=5.32\;kcal/mole,\;{\Delta}H_f\;^{\circ}(C-I)=19.18\;kcal/mole,\;and\;{\Delta}H_f\;^{\circ}(C-H)=-3.61\;kcal/mole$로 얻어졌고 이 갑들과 정전기적 에너지들로부터 계산한 ${\Delta}H_f\;^{\circ}$는 실험치와 잘 일치함을 보였다.

• Carbon letters
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• 제2권1호
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• pp.22-26
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• 2001

Na alloyed graphite intercalation compounds with stage 1 and 2 were synthesized using the high temperature and pressure technique. Thermal stability and staging transitions of the compounds were investigated depending on heating rates. The thermal stability and temperature dependence of the deintercalation compounds were characterized using differential scanning calorimeter (DSC) analyzer. Enthalpy of formations were confirmed at temperatures between 25 and $500^{\circ}C$, depending on the various heating rates. The structure ions and interlayer spaces of the graphite were identified by X-ray diffraction (XRD). Diffractograms of stages with non-integral (00l) values were obtained in the thermal decomposition process, and stacking disorder defects and random stage modes were observed. The average value of the interlayer C-C bond lengths were found approximately $2.12{\AA}$ and $1.23{\AA}$ from the diffractions. Based on the stage transition, the degree of the deintercalaton has a inverse-linear relationship against the heating rate.

• 한국표면공학회지
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• 제44권6호
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• pp.250-254
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• 2011

NiO-AZO films were deposited on glass substrate by DC and RF magnetron co-sputtering system in pure $O_2$ gas without substrate heating during deposition. In order to control the chemical composition of the film, NiO target was supplied with constant RF power of 150 W and AZO target (doped with 2.98 at% aluminum) with DC power varied between 40 W to 80 W. Deposited NiO-AZO films were evaluated by structural and chemical analysis. With introducing AZO, XRD and XPS data reveal that NiO were supplied with more oxygen. these results could be strongly affected by the higher bond enthalpy of NiO compared to ZnO, which makes it possible for NiO to obtain excessive oxygen from ZnO.

• 약학회지
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• 제53권5호
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• pp.281-285
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• 2009

The retention of solutes in reversed-phase high-performance liquid chromatography depends on their hydrophobicity. Although the retention behaviors of alkyl benzenes have been reported so far, quite a few authors have mentioned the retention behavior of alkyl benzenes with plural hydrophobicity parameters. In this sense, we were interested in the retention behaviors of alkyl benzenes having benzene moiety and increasing alkyl chain. In this study, we therefore investigated the retention behavior of alkyl benzenes in reversed-phase high-performance liquid chromatography in order to obtain information concerning the effects of the aromatic moiety and the carbon chain on the retention mechanism by comparing their capacity factor (k') in relation to the carbon chain length. The eluent acetonitrile ($CH_3CN$) showed high selectivity on alkyl benzenes, showing the high difference of capacity factor (${\Delta}log\;k'$) between toluene and octyl benzene. Indeed, the ${\Delta}log\;k'$ of 80% $CH_3CN$ represented 1.42- and 4.25-times longer than 90% MeOH and 60% THF, respectively. The hydrophobicity parameters, van der Waals volume, bond constant, partition constant, $\pi$-energy effect and enthalpy were evaluated with the capacity factor (k') of alkyl benzenes eluted on 80% CH3CN, 90% MeOH and 60% THF, respectively. The best eluent for predicting retention behavior of alkyl benzenes was 90% MeOH ($R^2$ 0.999). The three parameters, van der Waals volume, bond constant and partition constant were well coincident to log k' by increasing alkyl benzenes. However, $\pi$-energy effect and enthalpy were severely disagreeable. Taken together, van der Waals volume, bond constant and partition constant were a reliable parameters to predict the retention behaviors of alkyl benzenes on reversed-phase column.

• Bulletin of the Korean Chemical Society
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• 제33권11호
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• pp.3607-3617
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• 2012

In this paper, the study of various ortho- and meta-substituted Magnolol derivatives is presented. The reaction enthalpies related to three antioxidant action mechanisms HAT, SET-PT and SPLET for substituted Magnolols have been calculated using DFT/B3LYP method in gas-phase and water. Calculated results show that electron-withdrawing substituents increase the bond dissociation enthalpy (BDE), ionization potential (IP) and oxidation/reduction enthalpy (O/RE), while electron-donating ones cause a rise in the proton dissociation enthalpy (PDE) and proton affinity (PA). In ortho- position, substituents show larger effect on reaction enthalpies than in meta-position. In comparison to gas-phase, water attenuates the substituent effect on all reaction enthalpies. In gas-phase, BDEs are lower than PAs and IPs, i.e. HAT represents the thermodynamically preferred pathway. On the other hand, SPLET mechanism represents the thermodynamically favored process in water. Results show that calculated enthalpies can be successfully correlated with Hammett constants (${\sigma}_m$) of the substituted Magnolols. Furthermore, calculated IP and PA values for substituted Magnolols show linear dependence on the energy of the highest occupied molecular orbital ($E_{HOMO}$).

• Bulletin of the Korean Chemical Society
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• 제8권2호
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• pp.118-122
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• 1987

The micelle formation of NaDC was studied by fluorometric and viscometric measurements. The thermodynamic parameters of the primary and secondary micellization of the bile salt were evaluated. The primary micelle formation was appeared to be an entropy driven process due to hydrophobic effect, while the major driving force for secondary micelle formation of the bile salt is the large negative enthalpy. The secondary micelle provides less hydrophobic environment to pyrene than the primary micelle does. The cooperative aggregation of primary micelles via hvdrogen bond formation was proposed for the secondary micelle formation.

• 대한화학회지
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• 제63권4호
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• pp.233-236
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• 2019

In this study, the solvolysis of cyclohexanesulfonyl chloride (1) was studied by kinetics in ethanol-water, methanol-water, acetone-water, and 2,2,2-trifluoroethanol (TFE)-water binary solvent systems. The rate constants were applied to the extended Grunwald-Winstein equation, to obtain the values of m = 0.41 and l = 0.81. These values suggested $S_N2$ mechanism in which bond formation is more important than bond breaking in the transition state (TS). Relatively small activation enthalpy values (11.6 to $14.8kcal{\cdot}mol^{-1}$), the large negative activation entropy values (-29.7 to $-38.7cal{\cdot}mol^{-1}{\cdot}K^{-1}$) and the solvent kinetic isotope effects (SKIE, 2.29, 2.30), the solvolyses of the cyclohexanesulfonyl chloride (1) proceeds via the $S_N2$ mechanism.

• 접착 및 계면
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• 제14권3호
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• pp.135-145
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• 2013

환경친화형 반도체 봉지재로서 할로겐 화합물 등의 첨가형 난연제를 혼합하지 않고 자기소화성을 발현시키는 에폭시수지 조성물에 관해 연구하였다. 탄화수소계 방향족 공액이중결합의 구조를 갖는 에폭시수지와 페놀수지의 반응물에서 자기소화성을 갖는 낮은 연소열이 확인되었다. 본 연구에서는 탄화수소계 방향족 공액이중결합에 헤테로원자계 이중결합인 아조메틴기를 도입하여 더욱 낮은 연소열을 확인할 수 있었다. 낮은 연소열의 결과는 높은 반응열과 열전이온도 그리고 빠른 반응성과 관련이 있으며 아조메틴기의 헤테로원자 구조의 영향 때문으로 보인다.

• Bulletin of the Korean Chemical Society
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• 제33권2호
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• pp.564-570
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• 2012

s-Tetrazine is the essential candidate of many energetic compounds due to its high nitrogen content, enthalpy of formation and thermal stability. The present study explores the design of s-tetrazine derivatives in which different $-NO_2$, $-NH_2$ and $-N_3$ substituted azoles are attached to the tetrazine ring via C-N linkage. The density functional theory (DFT) is used to predict the geometries, heats of formation (HOFs) and other energetic properties. The predicted results show that azide group plays a very important role in increasing HOF values of the s-tetrazine derivatives. The densities for designed molecules were predicted by using the crystal packing calculations. The introduction of $-NO_2$ group improves the density as compared to $-N_3$, and $-NH_2$ groups and hence the detonation performance. Bond dissociation energy analysis and insensitivity correlations revealed that amino derivatives are better candidates considering insensitivity and stability.

• 한국염색가공학회지
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• 제6권3호
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• pp.60-66
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• 1994

With the view of studying on the dual adsorption mechanism of acid dyes in connection with the structural difference of silk fibroin, silk fiber and silk fibroin memberane were used for equilibrium dyeing at $60^{\circ}C$, $70^{\circ}C$, $80^{\circ}C$ and pH 3.2, pH 5.0. The dyes used were C.I.Acid Orange 7 and C.I.Acid Red 88 introduced aromatic hydrocabon into Acid Orange 7. From the adsorption isotherm experiment, the total uptake of dyes can be described by Langmuir sorption and Nernst partition. Nernst partition. Nernst partition coefficient $K_1$ decrease of crystalline regions and orientation. The saturation value S of Acid Red 88 were large than total amino group contents and it was attributed it hydrophobic bond. On the other hand, the standard afficity and enthalpy were increased with the in crease of hydrophobic part of dyes. Both $k_1$ and $K_2$ were decreased with the increase of pH, but $k_2$ were more effected than $K_1$.