• 한국세라믹학회지
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• 제42권5호
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• pp.304-307
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• 2005

The possible configurations of hydroxyl group in hexagonal hydroxyapatite were identified through molecular orbital calculation. The molecular orbital interaction between O and H in hydroxyl column was analyzed using charge variation and Bond Overlap Population (BOP). We supposed 5 kinds of O-H bond configurations as cluster types of I, II, III, IV, and V. Mulliken's population analysis was applied to evaluate ionic charges of O, H, P, and Ca ions, and BOPs (Bond Overlap Populations) in order to discuss the bond strength change by the atomic arrangement. The stability of each O-H bond configuration was analyzed using bond overlap and ionic charge.

• 한국토양비료학회지
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• 제36권6호
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• pp.391-398
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• 2003

즙액 분석법을 통한 토마토 식물체내에의 영양 상태를 신속히 진단하는 방법을 확립하기 위한 일환으로 채취할 토마토 엽과 엽병의 최적 위치를 선정하기 위하여 상이한 위치별로 엽과 엽병을 채취하여 즙액 중 $NO_3$, $PO_4$, K, Ca, Mg, $SO_4$ 농도를 조사하였고, 즙액 분석치가 식물체 화학 분석치와 밀접한 상관을 갖고 있는지를 알아보았다. 엽과 엽병의 위치별로 무기이온 함량은 차이를 보였으며 $NO_3$, Ca, Mg, $SO_4$ 농도는 식물체의 아래쪽에 위치한 엽 또는 엽병의 경우에 높은 경향을 보였다. 특히, 엽 중 $NO_3$, Ca, $SO_4$ 그리고 엽병 중의 $NO_3$, Ca, Mg 농도는 상위 첫 화방에서 아래로 9번째 본엽에서의 증가율이 가장 컸으며, 엽장 및 엽폭의 크기도 9번째 본엽 이후에는 증가하지 않았다. 또한, 본엽을 구성하고 있는 소엽 중의 무기 이온 함량은 위치별로 차이를 보이지 않았다. 따라서, 토마토의 즙액분석을 하기 위해서는 식물체의 상위 첫 화방에서 아래로 9번째 본엽 중의 소엽의 일부를 사용하는 것이 좋다고 사료된다. 특히, 채취할 소엽의 위치는 각 소엽 간에 같은 농도를 나타내므로 이를 고려하지 않아도 무방할 것으로 나타났다. 즙액분석과 건물체 화학 분석과의 년 생육기간 중 농도변화는 모든 다량원소에서 성장단계에 따라 이들의 농도가 변화되는 경향이 같게 나타났으며, 이들 간에는 고도의 정의 상관관계를 나타내어 즙액 분석치가 토마토의 무기 영양 상태를 충분히 반영할 수 있음을 보여주었다.

• Bulletin of the Korean Chemical Society
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• 제13권3호
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• pp.306-311
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• 1992

The stable structures of pure ethylene and mixed ethylene-ammonia cluster ions are studied using an electron impact ionization time-of-flight mass spectrometer. Investigations on the relative cluster ion distributions of $(C_2H_4)_n(NH_3)_m^+$ under various experimental conditions suggest that $(C_2H_4)_2(NH_3)_3^+$ and $(C_2H_4)_3(NH_3)_2^+$ ions have the enhanced structural stabilities, which give insight into the feasible structure of solvated ions. For the stable configurations of these ionic species, we report an experimental evidence that both $(C_2H4)_2^+(C_2H_4)_3^+$ clusters as the central cations provide three and two hydrogen-bonding sites, respectively, for the surrounding $NH_3$ molecules. This interpretation is based on the structural stability for ethylene clusters and the intracluster ion-molecular rearrangement of the complex ion under the presence of ammonia solvent molecules.

• 한국대기환경학회지
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• 제31권1호
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• pp.15-27
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• 2015

The collection of fine particulate matter samples was made at Gosan site of Jeju Island, one of the background sites of Korea, during a year of 2013, and their water-soluble ionic species were analyzed in order to examine the chemical compositions and pollution characteristics. The concentrations of $nss-SO_4{^{2-}}$, $NH_4{^{+}}$, $NO_3{^{-}}$, and $K^+$ had occupied 66.0% of water-soluble ionic species in $PM_{10}$, especially 94.3% in $PM_{2.5}$ fine mode, however the $nss-Ca^{2+}$ and $Na^+$ showed high concentrations in $PM_{10-2.5}$ coarse mode. $NO_3{^-}/nss-SO_4{^{2-}}$ concentration ratios in $PM_{10}$ and $PM_{10-2.5}$ were 0.30 and 0.13, showing less significant effect from automobile and local pollution sources. The sulfate and nitrate compounds were presumed to be long-range transported to Gosan area by the relatively high SOR and NOR values. The trajectory cluster analysis showed the higher concentrations of the major secondary pollutants ($nss-SO_4{^{2-}}$, $NO_3{^{-}}$, $NH_4{^{+}}$) and $nss-Ca^{2+}$ when the air masses had moved from China continent and Korean peninsula into Gosan area.

• Bulletin of the Korean Chemical Society
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• 제34권11호
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• pp.3327-3334
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• 2013

Infrared multiphoton dissociation (IRMPD) spectra of various protonated 1,2-diaminoethane-water clusters DAE-$H^+-(H_2O)_n$ (n = 1-6) were measured in the wavelength range of 3000-3800 $cm^{-1}$. The IRMPD spectra of the well separated ionic clusters were simulated by the MP2 method employing various basis sets. Comparison of the IRMPD spectra with the theory indicates that each cluster may exist as several low-lying conformers, and the sum spectra of the various conformers reveal almost one to one correspondence between theory and experiment. Free N-H and O-H stretches are observed in the ranges of 3400-3500 and 3600-3800 $cm^{-1}$, respectively. The $O-H{\cdots}N$ and $N-H{\cdots}O$ stretches are, however, observed in the broad region of 3000-3600 $cm^{-1}$. The theoretical calculations on DAE-$H^+-(H_2O)_n$ (n = 1-4) show gradual decrease of the average binding energy between DAE-$H^+$ and $H_2O$ as the cluster size increases, attaining the lowest value of 55 kJ/mol when n = 4. We found a low energy barrier of 21 kJ/mol to the isomerization converting the lowest energy cluster of DAE-$H^+-(H_2O)_n$ to the second lowest one.

• 한국대기환경학회지
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• 제24권5호
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• pp.501-511
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• 2008

The Objective of this study is to examine the characteristic of fine aerosol $(PM_{2.5})$ obtained at Ieodo Ocean Research Station, which lies between the eastern part of China and the south western part of Korea. The average mass concentration of $PM_{2.5}$ was $21.5{\pm}17.0{\mu}g/m^3$ during June $2004{\sim}June 2006$. The concentration was the highest in winter $(34.8{\mu}g/m^3)$ and lowest in summer $(16.5{\mu}g/m^3)$. Water soluble ions were measured for samples collected from December 2004 to September 2005. Among them, $SO_4^{2-}\;and\;NH_4^+$ were the most abundant species and accounted for 32.2% and 14.2% of the $PM_{2.5}$ mass, respectively. The mass fraction of $SO_4^{2-}$ was higher in winter (42%) than in spring (26%). Nitrate concentrations were much lower than those of sulfate due mainly to evaporation during sampling period. The cluster analysis of backward airmass trajectories showed that the high mass loadings $(26.9{\mu}g/m^3\;on\;average)$ were associated with air originating inland China. Also, the seasonal variation of $PM_{2.5}$ mass was well correlated with the frequency of westerly winds passing through the western part of China. During the ABC-EAREX2005 (March 2005), $PM_{2.5}$ mass and major ionic concentrations were higher at Ieodo, compared with $PM_{2.5}$ measurements at Gosan while they were similar in variation pattern. These results suggested that $PM_{2.5}$ mass and its ionic composition of Ieodo Ocean Research Station were greatly influenced by continental outflows from China.

• Bulletin of the Korean Chemical Society
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• 제21권10호
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• pp.953-954
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• 2000

The equilibrium geometrical structures of silver atom clusters at their electronic ground states have been theo-retically determined by using the nonrelativistic semiempirical INDO/1 method. The clusters investigated are Agn, Agn+, and Agn- (n = 7 , 8, 9). In order to find the most stable structure, i.e., the global minimum in energy hypersurface, geometry optimization and energy calculation processes have been repeatedly performed for all the possible graphical models by changing the bond parameters (resonance integral values). The heptamers are pentagonal bipyramidal-Ag7(D5h), Ag7+ (D5h), Ag7- (D5h); the octamers are pentagonal bipyramidal with one atom capped-Ag8(D2d), Ag8+ (Cs), Ag8- (D2d); the nonamers are pentagonal bipyramidal with two atoms capped -Ag9(C2v), Ag9+ (C2v), Ag9- (C2v). Our structures are in good agreement with those by ab initio calculations ex-cept for the anionic Ag9- cluster. And it is noted that the INDO/1 method can accurately predict the Ag cluster geometries when a proper set of bond parameters is used.

• Bulletin of the Korean Chemical Society
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• 제22권11호
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• pp.1224-1230
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• 2001

Single crystals of nanocomposite [GaO4Al12(OH)24(H2O)12][Al(OH)6Mo6O18]2(OH)${\cdot}$30H2O, 2, were obtained by the reaction between [GaO4Al12(OH)24(H2O)12]7+ and [Mo7O24]6- clusters in an aqueous solution, analogously to the [AlO4Al12(OH)24(H2O)12][Al(OH)6Mo6O18]2(OH)${\cdot}$29.5H2O nanocomposite, 1. The crystal structure of 2 was determined by single crystal x-ray diffraction; space group $C2}c$ (No. 15), a = 27.418(2) $\AA$, b = 15.647(2) $\AA$, c = 23.960(4) $\AA$, $\beta$ = $102.850(9)^{\circ}$, V = 10,021.5(20) $\AA3$ , Z = 4. Detailed analysis of the structural data show that the clusters are held by intimate hydrogen bondings of the surface O2- and OH- groups of the clusters as well as the ionic interactions between the oppositely charged cluster ions.

• 대한화학회지
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• 제67권4호
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• pp.222-225
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• 2023

Metallic salts of C10-18 aliphatic carboxylic acids were prepared and their scanning electron microscopic images were analyzed for the morphology dependency with the metal and the carboxylic acid. Regardless of metal ion, metal salts of dicarboxylic acids showed a high crystallinity with a fiber image (SuA-Na). The aromatic dicarboxylates also represented a morphology of a rectangular-rod or board shapes (IA-Li, IA-Ba). With Na ion, most aliphatic carboxylate (MA, PA, SA) showed a fiber-like crystallinity. However, other monovalent Li, K and multivalent Mg, especially Al ion resulted a glassy-amorphous in the metallic salts of acids (MA, PA, SA). With divalent Ba and Ca ions, the metal salt of aliphatic acids expressed a branched round cluster shape as in SA-Ca, SA-Ba. Both Li and Mg ions with a similar size showed a strong morphological similarity in the metallic salts of aliphatic acids MA, PA, SA. In the case of Na and Ca ions with a similar size (98, 106 pm), both ionic salts of stearic acid gave a branching effect for a fiber or round granular image. In the case of hydroxyl-aliphatic acids (HLA, HPA, HSA), the fiber images in HLA-Na and HSA-Na was appeared about 100 nm thicker than those of nonhydroxycarboxylates (LA-Na, SA-Na). The metallic salts of unsaturated C-18 carboxylic acids (OlA, LeA and LnA) showed an amorphous glassy image due to a kinked carbon chain.

• Bulletin of the Korean Chemical Society
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• 제31권4호
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• pp.934-940
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• 2010

The reduction of [$Os_3(CO)_{11}P(OMe)_3$] and subsequent ionic coupling of the reduced species with $[Ru({\eta}^5-C_5H_5)(CH_3CN)_3]^+$ resulted in the formation of [$Os_3(CO)_{11}P(OMe)_3(Ru({\eta}^5-C_5H_5))_2$] which can be converted to spiked tetrahedral cluster, [$HOs_3(CO)_{11}P(OMe)_3Ru_2({\eta}^5-C_5H_5)(C_5H_4)$] via the intramolecular hydrogen transfer. Due to the unavailability of a suitable single crystal, the PW91/SDD and LDA/SDD density functional methods were used to predict possible structures and the available spectroscopic information (IR, NMR) of [$Os_3(CO)_{11}P(OMe)_3(Ru({\eta}^5-C_5H_5))_2$]. The most probable geometry found by constrained search is the isomer (a2) in which the phosphite, $P(OMe)_3$, occupies an axial position on one of the two osmium atoms that is edge bridged by the $Ru(CO)_2({\eta}^5-C_5H_5)$ unit. By using the most probably geometry, the predicted infrared frequencies and $^1H$, $^{13}C$ and $^{31}P$ NMR chemical shifts of the compound are in the same range as the experimental values. For this type of complex, the LDA/SDD method is appropriate for IR predictions whereas the OPBE/IGLO-II method is appropriate for NMR predictions. The activation energy and reaction energy of the intramolecular hydrogen transfer coupled with the structural change of the transition metal framework were estimated at the PW91/SDD level to be 110.32 and -0.14 kcal/mol respectively.