• Bulletin of the Korean Chemical Society
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• 제24권8호
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• pp.1061-1068
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• 2003

The correlation between the water and N-methylacetamide (NMA) intramolecular vibrational frequencies and the hydrogen-bond length in a variety of NMA-H₂O and NMA-D₂O complexes was investigated by carrying out ab initio calculations. As the hydrogen-bond length decreases, the frequencies of bending and stretching modes of the hydrogen-bonding water increases and decreases, respectively, and the amide I and II (III) mode frequencies of the NMA decreases and increases, respectively. In this paper, correlation maps among the amide (I, II, and III) modes of NMA and three intramolecular water modes are thus established, which in turn can be used as guidelines for interpreting two-dimensional vibrational spectra of aqueous NMA solutions.

• Bulletin of the Korean Chemical Society
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• 제35권4호
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• pp.1221-1224
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• 2014

• Bulletin of the Korean Chemical Society
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• 제30권11호
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• pp.2595-2602
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• 2009

Hexamer cluster of N,N-dimethylformamide(DMF) based on the crystal structure was investigated for the equilibrium structure, the stabilization energies, and the vibrational properties in the density functional force field. The geometry (point group $C_i$) of fully optimized hexamer clustered DMF shows quite close similarity to the crystal structure weakly intermolecular hydrogen bonded each other. Stretching force constants for intermolecular hydrogen bonded methyl and formyl hydrogen atoms with nearby oxygen atom, methyl C–H${\cdots}$O and formyl C–H${\cdots}$O, were obtained in 0.055 $\sim$ 0.11 and $\sim$ 0.081 mdyn/$\AA$, respectively. In-plane bending force constants for hydrogen bonded methyl hydrogen atoms were in 0.25 $\sim$ 0.33, and for formyl hydrogen $\sim$ 0.55 mdynÅ. Torsion force constants through hydrogen bonding for methyl hydrogen atoms were in 0.038 $\sim$ 0.089, and for formyl hydrogen atom $\sim$ 0.095 mdynÅ. Calculated Raman and infrared spectral features of single and hexamer cluster represent well the experimental spectra of DMF obtained in the liquid state. Noncoincidence between IR and Raman frequency positions of stretching C=O, formyl C–H and other several modes was interpreted in terms of the intermolecular vibrational coupling in the condensed phase.

• Bulletin of the Korean Chemical Society
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• 제24권8호
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• pp.1097-1101
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• 2003

The cubic and quartic anharmonic force field of malonaldehyde is calculated using density functional theory at the B3LYP/6-31G(d,p) level, and used to simulate coherent infrared vibrational spectra. 12 normal modes are included in the simulation, and the Arnoldi method is employed for the diagonalization of the Hamiltonian. The calculated three pulse infrared signals in the k1 + k2 - k3 direction show signatures of the intramolecular hydrogen bond couplings between the C=O stretch, H-O-C bend and O-H stretch vibrations.

• Bulletin of the Korean Chemical Society
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• 제23권9호
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• pp.1297-1303
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• 2002

Computations are presented for the catechol-$(H_2O)_n$ (n = 1-3) clusters. A variety of conformers are predicted,and their relative energies are compared. Binding energies of the clusters are computed, and detailed analysis is presented on the harmonic frequencies of stretching modes involving the hydrogen bonding in the clusters, comparing with the experimental observations.

• Restorative Dentistry and Endodontics
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• 제43권2호
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• pp.20.1-20.9
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• 2018

Objectives: The aim of this in vitro study was to evaluate the bond strength of 2 universal adhesives used in different application modes to bleached enamel. Materials and Methods: Extracted 160 sound human incisors were used for the study. Teeth were divided into 4 treatment groups: No treatment, 35% hydrogen peroxide, 16% carbamid peroxide, 7.5% carbamid peroxide. After bleaching treatments, groups were divided into subgroups according to the adhesive systems used and application modes (n = 10): 1) Single Bond Universal, etch and rinse mode; 2) Single Bond Universal, self-etch mode; 3) Gluma Universal, etch and rinse mode; 4) Gluma Universal, self-etch mode. After adhesive procedures nanohybrid composite resin cylinders were bonded to the enamel surfaces. All specimens were subjected to shear bond strength (SBS) test after thermocycling. Data were analyzed using a 3-way analysis of variance (ANOVA) and Tukey post hoc test. Results: No significant difference were found among bleaching groups (35% hydrogen peroxide, 16% carbamid peroxide, 7.5% carbamid peroxide, and no treatment groups) in the mean SBS values. There was also no difference in SBS values between Single Bond Universal and Gluma Universal at same application modes, whereas self-etch mode showed significantly lower SBS values than etch and rinse mode (p < 0.05). Conclusions: The bonding performance of the universal adhesives was enhanced with the etch and rinse mode application to bleached enamel and non-bleached enamel.

• 대한화학회지
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• 제64권6호
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• pp.350-353
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• 2020

물 분자내의 OH 신축진동(stretching vibration) 운동을 나타내는 정규모드(normal mode)와 국소모드(local mode) 진동수들을 비교하여 수소결합한 물 분자에 대한 국소모드에 기반한 계산의 타당성을 조사하였다. 물 분자의 단량체, 이합체, 삼량체에 대한 계산을 수행하여 분자 클러스터 크기가 커짐에 따라 국소모드 진동수, 국소모드의 비조화성, 그리고 국소모드와 정규모드 진동수들의 유사성이 어떤 경향성을 보이는지 순이론적 양자화학 계산 방법으로 연구하였다. 단량체에서 삼량체로 분자의 갯수가 증가할수록 OH 결합의 비조화성은 증가하며 국소모드와 정규모드 진동수 간의 차이는 줄어드는 것으로 나타났다. 따라서, 응축상에 존재하는 물 분자들의 OH 신축 진동수의 이론적 계산은 비조화성을 쉽게 다룰 수 있는 국소모드에 기반한 방식이 적절할 수 있음을 확인하였다.

• Bulletin of the Korean Chemical Society
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• 제32권4호
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• pp.1258-1262
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• 2011

A new organogelator, L-Alanine dihydrazide derivative can self-assemble in various organic solvents and turned them into thermally reversible physical supramolecular organogels at extremely low concentrations (< 2 wt %). The gel-sol phase transition temperatures ($T_{GS}$) were determined as a function of gelator concentration and the corresponding enthalpies (${\Delta}H_g$) were extracted. Scanning electron microscopy (SEM) measurements revealed that the interspaces of fiber-like network structures were diminished with the increasing of the LMOG concentration. FT-IR spectroscopy studies revealed that hydrogen-bonding and hydrophobic interaction were the driving forces for the formation of the gels. Based on the data of XRD and molecular modeling, the possible packing modes for the formation of organogelator aggregates were proposed.

• Bulletin of the Korean Chemical Society
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• 제35권6호
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• pp.1769-1776
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• 2014

Binding modes of a series of catechol derivatives such as protein tyrosine phosphatase 1B (PTP1B) inhibitors were identified by molecular modeling techniques. Docking, molecular dynamics simulations and free energy calculations were employed to determine the modes of these new inhibitors. Binding free energies were calculated by involving different energy components using the Molecular Mechanics-Poisson-Boltzmann Surface Area and Generalized Born Surface Area methods. Relatively larger binding energies were obtained for the catechol derivatives compared to one of the PTP1B inhibitors already in use. The Molecular Mechanics/Generalized Born Surface Area (MM/GBSA) free energy decomposition analysis indicated that the hydroxyl functional groups and biphenyl ring system had favorable interactions with Met258, Tyr46, Gln262 and Phe182 residues of PTP1B. The results of hydrogen bound analysis indicated that catechol derivatives, in addition to hydrogen bonding interactions, Val49, Ile219, Gln266, Asp181 and amino acid residues of PTP1B are responsible for governing the inhibitor potency of the compounds. The information generated from the present study should be useful for the design of more potent PTP1B inhibitors as anti-diabetic agents.

• 한국자기공명학회논문지
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• 제2권1호
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• pp.50-58
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• 1998

The systematic chirality investigations were made on the basic of the fact that zinc-binding tallysomycin (ZnTLMA) could have chiral centers (Zn, NC3, C6) at possible 4-, 5-, and 6-coordination models. Although our NMR data exhibit that the ligation sites are ${\beta}$-aminoalanine, ${\beta}$-hydroxyhistidine, and pyrimidine moiety, all possible coordination modes were tested out to see what kind of chiralities on NC3-C6 are favorable to each coordination mode. Tests were also made that take into account the specific configuration of functional groups, including ${\beta}$-aminoalanine, sugar ring, and ${\beta}$-hydroxyhistidine. Tests were finally extended to zinc-water binding and specific conformational studies by introducing various hydrogen bonding networks associated with the propionamide side chain and the carbamide group of mannose. Results of systematic chirality investigations exhibit that the S-S configuration of NC3-C6 is favorable to all of coordination models, but the R-S configuration, if exists at all, should have internal strain on C6 chiral center.