• 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.

• 대한금속재료학회지
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• 제49권6호
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• pp.425-439
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• 2011

A review of the development history of interatomic potential models for ionic materials was carried out paying attention to the way of future development of an interatomic potential model that can cover ionic, covalent and metallic bonding materials simultaneously. Earlier pair potential models based on fixed point charges with and without considering the electronic polarization effect were found to satisfactorily describe the fundamental physical properties of crystalline oxides (Ti oxides, $SiO_2$, for example) and their polymorphs, However, pair potential models are limited in dealing with pure elements such as Ti or Si. Another limitation of the fixed point charge model is that it cannot describe the charge variation on individual atoms depending on the local atomic environment. Those limitations lead to the development of many-body potential models(EAM or Tersoff), a charge equilibration (Qeq) model, and a combination of a many-body potential model and the Qeq model. EAM+Qeq can be applied to metal oxides, while Tersoff+Qeq can be applied to Si oxides. As a means to describe reactions between Si oxides and metallic elements, the combination of 2NN MEAM that can describe both covalent and metallic elements and the Qeq model is proposed.

• 한국세라믹학회지
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• 제33권4호
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• pp.385-390
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• 1996

The electrical resistivity of the ceramic glaze coated on ceramic substrate plays an important role on the characteristics of the thick and thin film electrical circuits. In this study the effects of the various modifiers on the electrical resistivity were examined in SiO2-Al2O3-B2O3-RO-Na2O (RO=CaO , SrO, BaO, PbO) glass system. In alkali free glasses where divalent cations are responsible for electrical conduction the electrical conductivity of th glasses increased with the ionic size of divalent cations due to the decrease in the bond strength between oxyben and divalent cation. In Na2O containing glasses however where Na+ ion is responsible for electrical conduction the ionic conductivity decreased with the ionic size of divalent cations because the blocking effect of the cations on Na+ ion movement increased with larger divalent cations. Na+ ionic conduction also depended on the glass structure relaxation due to the corrdination number changes of B2O3 and Al2O3 which varied with the NaO2 content in the glass.

• 대한화학회지
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• 제16권2호
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• pp.59-63
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• 1972

In connection with two electron binding energy of each bond of saturated hydrocarbons, C-C bond fission and hydrogen abstraction from C-H bond are discussed by means of two center Huckel method. A beautiful correlation could be noticed between the observed bond dissociation energy and the calculated bond energy except for n-butane. Bond dissociation energies between C-C bond were also related to C-C bond fission. We could also find a very close relation between the relative easiness of hydrogen abstraction and the calculated binding energy of C-H bond. In other words, C-H bonds of tertiary hydrogen have been noticed as most weakely bonded and hence the tertiary hydrogen would most easily from the paraffins. In addition, the C-H binding energy is discussed applying ionic character of C-H bond which is derived from its dipole moment (0.4D)

• 대한화학회지
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• 제41권8호
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• pp.437-441
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• 1997

The acid strngth of cations, determined with ICP (Ionic Covalent Parameter): ICP=log(P)-1.38x+2.07 where P is the polarizing power and X its electronegativity expresses the competition between the covalent and ionic forces. This concept, together with electronegativity, is used to describe the properties of oxides with various electronic properties (insulators, metals, degenerate semiconductors, superconductors).

• 대한화학회지
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• 제41권8호
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• pp.427-436
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• 1997

A simple relation exists between electronegativities of cations and their oxidation states and ionic radii. An empirical law is proposed: X = 0.274 z-0.15 z r - 0.01 r+1+${\alpha}$, z being oxidation number, r ionic radius in $\AA$ and ${\alpha}$ a term related to the atomic number. this relation permits to calculate an electronegativity scale covering a large set of electronic and crystallographic situations. An application to the calculation of acid strengths of cations is presented.

• Rapid Communication in Photoscience
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• 제4권3호
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• pp.67-69
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• 2015

FTIR spectroscopy has been employed to investigate the variation of anion-water hydrogen bonding in 1-butyl 3-methyl imidazolium tetrafluoroborate ([Bmim][$BF_4$]) ionic liquid caused by addition of organic co-solvents with various polarities. The variation was estimated by probing band shape and intensity of the OH stretching vibration of trace water present in ionic liquid at $3400-3800cm^{-1}$. The presence of polar aprotic co-solvent in ionic liquid dramatically reduces the absorptivity of the OH stretch band, indicating that the co-solvent changes the nature of anion-water hydrogen bond drastically, which might be responsible for the reduction of the viscosity of ionic liquid in the presence of the co-solvent.

• E2M - 전기 전자와 첨단 소재
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• 제11권11호
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• pp.9-17
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• 1998

The dependence of the ionic conductivity on the B-site ion substitution in (Li0.5La0.5)Ti1-xMxO3 (M=Sn, Zr, Mn, Ge) system has been studied. Same valence state and various electronic configuration and ionic radius of Sn4+, Zr4+, Mn4+ and Ge4+(4d10(0.69$\AA$), 4p6(0.72$\AA$), 3d10(0.54$\AA$) and 3d3(0.54$\AA$), respectively) induced the various crystallographic variaton with substitutions. So it was possibleto investigate the crystallographic factor which influence the ionic conduction by observing the dependence of the conductivity on the crystallographic factor which influence the ionic conduction by observing the dependence of the conductivity on the crystallographic variations. We found that the conductivity increased with decreasing the radii of B-site ions or vice versa and octahedron distortion disturb the ion conduction. The reason for this reciprocal proportion of conductivity on the radius of B-site ions has been examined on the base of the interatomic bond strength change due to the cation substitutions. The results were good in agreement with the experimental results. Therefore it could be concluded that the interatomic bond strength change due to the cation substitutions may be the one of major factors influencing the lithium ion conductivity in perovskite(Li0.5La0.5) TiO3system.

• Bulletin of the Korean Chemical Society
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• 제27권3호
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• pp.345-354
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• 2006

Ionic liquids are alternative reaction media of increasing interest and are regarded as an eco-friendly alternatives, of potential use in place of the volatile organic solvents typically used in current chemical processing methods. They are emerging as the smart and excellent solvents, which are made of positive and negative ions that they are liquids near room temperature. The nucleophilic substitution reaction is one of the important method for inserting functional groups into a carbon skeleton. Many nucleophilic substitution reactions have been found with enhanced reactivity and selectivity in ionic liquid. In this review, some recent interesting results of nucleophilic substitution reactions such as hydroxylations, ether cleavages, carbon-X (X= carbon, oxygen, nitrogen, fluorine) bond forming reactions, and ring opening of epoxides in ionic liquids are discussed.

• 공업화학
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• 제23권5호
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• pp.510-513
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• 2012

전통적인 화학적 환원법에 이온성액체를 사용하여 팔라듐 입자를 제조하였다. 이온성액체를 구성하는 양이온의 종류에 따라 형성된 팔라듐 입자는 다양한 크기와 모양을 가지는 것이 관찰되었다. 이는 이온성액체의 양이온이 길이에 따라 합성 중에 이온성액체들 간에 형성되는 구조체의 안정성에 차이를 보이기 때문이다. [$BF_{4}$] 음이온을 가지는 이온성액체 중 양이온의 알킬기가 hexyl인 이온성액체를 이용하여 합성된 팔라듐 입자가 가장 작고 균일하게 형성되었다.