• 대한화학회지
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• 제16권3호
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• pp.135-141
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• 1972

In the past years, a number of theories have been published to elucidate the structure of liquid water. common to most of these theories is that water mainly consist of several different kinds of clusters and also hydrogen bonds in water may be bent to some degree. Recentrly, in a series of paper, Jhon and Eyring successfully explained thermodynamic, dielectric, surface and transport properites of water, assuming that it contains small domains of about 46 molecules. According to the theory, the cluster size does not change with temperature, but the cluster concentration changes. In this paper, the potential function for the hydrogen bond, the dispersion energy and dipole-dipole interaction terms. The calculated results show that the domain of nearly 46 molecules is energetically most probable, and its size is independent of temperature. And also, we evaluated the effect of angel variation of the bent hydrogen bond. In addition, the relaxation energy different for ice and water is also explained by this method.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2010년도 제39회 하계학술대회 초록집
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• pp.56-56
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• 2010

Using first-principles density-functional theory calculations, we find dramatically different electronic states in the C chains generated on the H-terminated C(111) surface, depending on their length and parity. The infinitely long chain has $\pi$ electrons completely delocalized over the chain, yielding an equal C-C bond length. As the chain length becomes finite, such delocalized $\pi$ electrons are transformed into localized ones. As a result, even-numbered chains exhibit a strong charge-lattice coupling, leading to a bond-alternated structure, while odd-numbered chains show a ferrimagnetic spin ordering with a solitonlike structure. These geometric and electronic features of infinitely and finitely long chains are analogous to those of the closed (benzene) and open (polyacetylene) chains of hydrocarbons, respectively.

• Bulletin of the Korean Chemical Society
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• 제32권3호
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• pp.1037-1040
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• 2011

The dinuclear complex 1 with cooperative hydrogen bonds can be prepared by the metal-directed reaction of Eq. (2). This work shows that the coordinated hydroxyl group trans to the secondary amino group is deprotonated more readily than that trans to the tertiary amino group and acts as the hydrogen-bond accepter. The lattice water molecules in 1 act as bridges between the two mononuclear units through hydrogen bonds. The complex is quite stable as the dimeric form even in various polar solvents. The complex exhibits a weak antiferromagnetic interaction between the metal ions in spite of relatively long Cu$\cdots$Cu distance. This strongly supports the suggestion that the antiferromagnetic behavior is closely related to the cooperative hydrogen bonds.

• 한국콘크리트학회:학술대회논문집
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• 한국콘크리트학회 1998년도 가을 학술발표대회 논문집(III)
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• pp.867-870
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• 1998

The reinforced concrete structures have been deteriorated for various causes since it serviced for the long time. If we have to service concrete structure long time, we must repair it using appropriate methods and materials. But the data which evaluate the repair material has not been sufficient. So, the aim of this research is to estimate properties of repair materials and to acquire the data which apply to the concrete structures in field. To accomplish this objective, we have made experiment on compressive strength, bond strength, the coefficient of thermal expansion and setting time. Generally, compressive strength and bond strength are favorable but some products are unfavorable under wet curing. Setting time was faster than ordinary portland cement mortar except one material.

• Bulletin of the Korean Chemical Society
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• 제20권10호
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• pp.1172-1176
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• 1999

Nucleophilic substitution reaction of Y-benzyl bromide with X-pyridines are investigated in DMSO at 45.0℃. Biphasic rate dependence is observed on varying the substituents in the substrate (Y) as well as in the nucleophile (X). The two well-defined straight lines in the Hammett (ρy) and Bronsted ( βx) plots are interpreted to indicate the changes in transition-state structure, a decrease in bond cleavage as the substituent on the substrate is changed from electron-donors ( ρy < 0) to electron-acceptors ( ρy > 0), and an increase in the extent of bond formation with the corresponding changes of the substituent on the pyridine. A Jencks' type analysis of separate polar (ρ) and resonance (ρr) effects can also be accounted for by the change of the transition-state structure, not by the variable combination of polar and resonance effects.

• International Journal of Advanced Culture Technology
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• 제11권2호
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• pp.323-329
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• 2023

In this study, Proline pentamer model was used to investigate change in the dihedral angle, intramolecular hydrogen bonding and formation energies during structural optimization. L-Proline (LP, as an imino acid residue) pentamers having four conformation types [β: φ/ψ=t−/t+, α: φ/ψ=g−/g−, PP_II: φ/ψ=g−/t+ and Plike: φ/ψ= g−/g+] were carried out by QCC [B3LYP/6-31G(d,p)]. The optimized structure and formation energy were examined for designated structure. In LP, P-like and PP_II types did not change by optimization, and β types were transformed into PP_II having no H-bond independently of the designated ψ values. PP_II was more stable than P-like by about 2.2 kcal/mol/mu. The hydrogen bond distances of d2(4-6) type H-bonds were 1.94 - 2.00Å. In order to understand the processes of the transformations, the changes of φ/ψ, distances of NH-OC (d_NH/CO) and formation energies (ΔE, kcal/mol/mu) were examined.

• Bulletin of the Korean Chemical Society
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• 제2권3호
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• pp.79-82
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• 1981

A calculation method of the dipole moments for square planar and tetrahedral complexes by the valence bond method has been developed and an example calculation was carried out choosing the square planar and tetrahedral $[M(Ⅱ)N_2Se_2]$ type complexes. The calculated values of the dipole moments by the valence bond method are higher than those of the approximate orbital method. We found that we may predict the geometric structure of the transition metal complexes comparing the calculated values of the dipole moments with the experimental values. A new method for definition of C' parameter has also developed on the basis of extended Huckel theory.

• Bulletin of the Korean Chemical Society
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• 제9권6호
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• pp.376-378
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• 1988

Results of kinetic studies on the reactions of benzyl chlorides with anilines and benzylamines are reported. Analyses of the cross interaction constants relevant to the degree of bond formation, ${\rho}_{XY}$ and ${\lambda}_{XY}$, are carried out. The magnitudes of the two parameters indicated that the degree of bond formation in the transition state is the typical of that expected for an $S_N2$ reaction, but the reactions with benzylamines appear to have a slightly less degree of bond formation compared with the reactions with anilines.

• 콘크리트학회논문집
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• 제24권3호
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• pp.259-266
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• 2012

일반적인 내진 설계에서는 구조물의 연성적인 거동을 유도하기 위해서 보-기둥 접합부에 인접한 보에 소성힌지가 발생하도록 한다. 따라서 철근콘크리트 부재의 부착강도와 전단강도가 휨강도보다 큰 값을 가져야 하고, 전단이나 부착파괴가 요구된 연성에 도달하기 이전에 발생하지 않아야 한다. 하지만 전단경간비가 짧은 부재의 경우에는 전단이나 부착 거동의 지배를 받는 경우가 많고, 핀칭 효과로 인해 에너지 소산이 비교적 적게 발생하므로 요구된 연성에 도달하지 못하고 파괴될 수 있다. 이 논문에서는 전단경간비가 짧은 철근콘크리트 부재의 거동 분석과 연성 예측, 특히 부착 연성 능력을 평가하기 위한 방법을 제안하였다. 이것은 반복하중에 의해 저감되는 잠재 전단강도와 잠재부착내력 모델, 그리고 소성힌지 형성에 따른 휨부착응력의 급격한 증대를 도식화하여 나타낼 수 있다. 제안된 해석법은 각 값의 변화 추이를 비교하여 부재의 거동을 파악하고, 부착 거동의 지배를 받는 부재의 경우, 부착내력과 휨부착응력의 값이 만나는 지점까지를 그 부재의 부착 연성으로 평가하는 방법이다. 이 방법은 기존에 수행된 8개의 보, 기둥 시험체를 통해 비교 및 검토하였으며 부재 거동에 대한 예측은 정확히 일치하였으나, 부착 연성 능력에 대해서는 과소평가 되었다. 그 이유는 부재의 부착강도를 실제 부착강도보다 비교적 낮게 예측한 부착강도식에서 찾을 수 있으며, 다른 부착 내력 모델에 대한 부착 연성 평가에 대한 연구가 추후 필요할 것으로 사료된다.

• 한국결정성장학회:학술대회논문집
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• 한국결정성장학회 1997년도 Proceedings of the 12th KACG Technical Meeting and the 4th Korea-Japan EMGS (Electronic Materials Growth Symposium)
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• pp.49-51
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• 1997

New complex perovskite compounds (Na0.5Sr0.5)(Ti0.5Nb0.5)O3, (Na0.5Sr0.5)(Zr0.5Ti0.5)O3 and (Na0.5Sr0.5)(Ti0.5Ta0.5)O3 have been prepared. The crystal structures of these compounds were determined by powder X-ray Rietveld analysis. The crystal structure of (Na0.5Sr0.5)(Ti0.5Nb0.5)O3 and (Na0.5Sr0.5)(Zr0.5Ta0.5)O3 was Pmmn, and that of (Na0.5Sr0.5)(Ti0.5Nb0.5)O3 was I4/mmm. All these compounds showed the superstructure due to the oxygen octahedron distortion. The selected bond distances and bond angles were calculated by the OFFER. The octahedron distortion for each sample, which was measured from the bond distances and bond angles, showed the following order: (Na0.5Sr0.5)(Z0.5Ta0.5)O3> (Na0.5Sr0.5)(Ti0.5Nb0.5)O3 > (Na0.5Sr0.5)(Ti0.5Ta0.5)O3. Dielectric properties were measured for the samples. In this study, the crystal structure and dielectric properties of the new complex perovskite structures and discussed.