• EDISON SW 활용 경진대회 논문집
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• 제5회(2016년)
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• pp.140-146
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• 2016

Using density functional Theory, we studied local structure of liquid ethylene glycol and 1,3-propanediol. For both liquid, making intramolecular hydrogen bonding is not preferred, because relative energy between with and without intramolecular hydrogen bond is only -1.95kcal/mol, which is far less than intermolecular hydrogen bonding energy, about -7.5kcal/mol. Also, hydrogen bond induce polarization of hydroxyl group and make $2^{nd}$ hydrogen bond more stronger. This effect was small in intramolecular hydrogen bond of ethylene glycol. When considering energy per hydrogen bond, making only one intermolecular hydrogen bond for ethylene glycol pair is energetically favored, while two intermolecular hydrogen bond can be formed in 1,3-propanediol pair.

• 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)

• Bulletin of the Korean Chemical Society
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• 제23권12호
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• pp.1811-1815
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• 2002

We have calculated energies and structures for the hydrogen bonded clusters between trimethyl phosphate and nitric acids. The hydrogen bond lengths between phosphoryl oxygen and the proton of nitric acid are short compared to normal hydrogen bonds, and the H-bond strengths are fairly strong. The hydrogen bond length becomes longer, and the strength becomes weaker, as more nitric acids are bound to the TMP. The average H-bond strengths for the $TMP-(HNO_3)_n$ complexes with n = 1, 2, and 3, are 9.6, 7.9 and 6.4kcal/mol at 300K respectively. Weak hydrogen bonds between nitrate oxygen and methyl proton might contribute to the stability of the clusters. Not only the BSSE but also the fragment relaxation energies should be considered to calculate hydrogen bond strengths for the complexes accurately.

• 대한화학회지
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• 제63권4호
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• pp.237-245
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• 2019

Hydrogen bihalide anions, $XHX^-$ (X = F, Cl, and Br) have been studied by high level ab initio methods to determine the molecular structure, vibrational frequencies, and energetics of the anions. All bihalide anions are found to be of linear and symmetric structures, and the calculated bond lengths are consistent with experimental data. The harmonic frequencies exhibit large deviations from the experimental frequencies, suggesting the vibrations of these anions are very anharmonic. Two different approaches, the VSCF and VPT2 methods, are employed to calculate the anharmonic frequencies, and the results are compared with the experimental frequencies. While the ${\nu}_1$ and ${\nu}_2$ frequencies are in reasonable agreement with the experimental values, the ${\nu}_3$ and ${\nu}_1+{\nu}_3$ frequencies still exhibit large deviations. The hydrogen-bond energies and enthalpies are calculated at various levels including the W1BD and G4 composite methods. The hydrogen-bond enthalpies calculated are in good agreement with the experimental values.

• Bulletin of the Korean Chemical Society
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• 제22권7호
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• pp.693-698
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• 2001

Ab initio density functional calculations on the structural isomers, the hydration energies, and the hydrogen bond many-body interactions for gauche-, trans-protonated ethylenediamine-(water)3 complexes (g-enH+(H2O)3, t-enH+(H2O)3) have been performed. The structures and relative stabilities of three representative isomers (cyclic, tripod, open) between g-enH+(H2O)3 and t-enH+(H2O)3 are predicted to be quite different due to the strong interference between intramolecular hydrogen bonding and water hydrogen bond networks in g-enH+(H2O)3. Many-body analyses revealed that the combined repulsive relaxation energy and repulsive nonadditive interactions for the mono-cyclic tripod isomer, not the hydrogen bond cooperativity, are mainly responsible for the greater stability of the bi-cyclic isomer.

• 한국광물학회지
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• 제16권1호
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• pp.65-73
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• 2003

이 연구에서는 X-선 회절법으로 측정한 수소결합의 거리를 보정하는 두 가지 방법을 제시하였다 O…O 거리가 2.5 $\AA$ 이상인 수소결합의 경우는 저온에서 측정한 중성자 회절에 의한 수소결합 데이터를 이용하여 얻은 최적화 곡선 식 d(O-H)=exp((2.173-d(O…O))/0.138)+0.958을 이용하여 수소결합 거리를 보정한다. O…O 거리가 2.5 $\AA$ 이하의 짧은 수소결합의 경우는 결합원자가 최적화 방법(valence-least-squares)을 이용하는 것이 효과적이다. X-선 회절분석으로 얻은 긴 O…O 거리를 갖는 분자간 수소결합의 경우는 수소결합의 거리보정을 해주어야 한다.

• Bulletin of the Korean Chemical Society
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• 제26권12호
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• pp.2001-2006
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• 2005

Glycoproteins and glycolipids play key roles in intracellular reactions between cells and their environments at the membrane surface. For better understanding of the nature of these events, it is necessary to know threedimensional structures of those carbohydrates, involved in them. Since carbohydrates contain many hydroxyl groups which can serve both as hydrogen bond donors and acceptors, hydrogen bond is an important factor stabilizing the structure of carbohydrate. DMSO is an aprotic solvent frequently used for the study of carbohydrates because it gives detailed insight into the intramolecular hydrogen bond network. In this study, conformational properties and the hydrogen bonds in $\beta$-lactose in DMSO are investigated by NMR spectroscopy and molecular dynamics simulations. NOEs, temperature coefficients, deuterium isotope effect, and molecular dynamics simulations proved that there is a strong intramolecular hydrogen bond between O3 and HO2' in $\beta$-lactose and also OH3 in $\beta$-lactose may form an intermolecular hydrogen bond with DMSO.

• Bulletin of the Korean Chemical Society
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• 제27권12호
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• pp.2045-2050
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• 2006

The interstitial hydrogen bonding in NiTi solid and its effect on the metal-to-metal bond is investigated by means of the EH tight-binding method. Electronic structures of octahedral clusters $Ti_4Ni_2$ with and without hydrogen in their centers are also calculated using the cluster model. The metal d states that interact with H 1s are mainly metal-metal bonding. The metal-metal bond strength is diminished as the new metal-hydrogen bond is formed. The causes of this bond weakening are analyzed in detail.

• 대한화학회지
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• 제68권2호
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• pp.65-73
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• 2024

The halide-acetylene anions, X^--HCCH (X = F, Cl, and Br) have been studied by using several different ab initio and DFT methods to determine structures, hydrogen-bond energies, vibrational frequencies of the anion complexes. Although the halide-acetylene complexes all have linear equilibrium structures, it is found that the fluoride complex is characterized with distinctively different structure and interactions compared to those of the chloride and bromide complexes. The performance of various density functionals on describing ionic hydrogen-bonded complexes is assessed by examining statistical deviations with respect to high level ab initio CCSD(T) results as reference. The density functionals employed in the present work show considerably varying degrees of performance depending on the properties computed. The performances of each density functional on geometrical parameters related with the hydrogen bond, hydrogen-bond energies, and scaled harmonic frequencies of the anion complexes are examined and discussed based on the statistical deviations.

• 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.