• Journal of the Korean Chemical Society
• /
• v.59 no.2
• /
• pp.117-124
• /
• 2015

The DFT and ab initio calculations have been performed to elucidate hydrogen interaction of hydrogen polyoxide dimers, $H_2O_n-H_2O_m$ (n=1-4, m=1-4). The optimized geometries, harmonic vibrational frequencies, and binding energies are predicted at various levels of theory. The harmonic vibrational frequencies of the molecules considered in this study show all real numbers implying true minima. The higher-order correlation effect were discussed to compare MP2 result with CCSD(T) single point energy. The binding energies were corrected for the zero-point vibrational energy (ZPVE) and basis set superposition errors (BSSE). The largest binding energy predicted at the CCSD(T)/cc-pVTZ level of theory is 8.18 kcal/mol for $H_2O_4-H_2O_3$ and the binding energy of water dimer is predicted to be 3.00 kcal/mol.

• Applied Chemistry for Engineering
• /
• v.4 no.2
• /
• pp.409-415
• /
• 1993

A potential function is applied to a hydrogen bonded system such as O-H---O and is slightly modified to provide a good understanding of a range of data. The use of this model requires a knowledge of terms describing the Van der Waals repulsion and the electrostatic interaction and the determination of these terms form the equilibrium conditions is described. Using this simple model, it will be shown that the relationship between the frequency shift and enthalpy of hydrogen bond formation is predicted to be linear and this is in reasonable agreement with experimental results in the literature.

• Journal of the Korean Chemical Society
• /
• v.21 no.5
• /
• pp.320-329
• /
• 1977

p-Phenylenediamine dihydroperchlorate, $C_6H_4N_2H_4{\cdot}2HC1O_4$, crystallizes in space group $P\={1}$ with $a=4.79{\pm}0.02,\;b=9.03{\pm}0.02,\;c=7.12{\pm}0.03{\AA},\;{\alpha}=109.4{\pm}0.2,\;{\beta}=79.6{\pm}0.2,\;r=104.6{\pm}0.2^{\circ},\;Z=1$. The structure has been solved by the Patterson and Fourier methods. The refinement by block-diagonal least-squares cycles gives R = 0.13 for 387 observed reflexions collected on equi-inclination Weissenberg photographs with CuK${\alpha}$ radiation. There are two different types of five hydrogen bonds. The first type consists of one trifurcated N${\cdot}{\cdot}{\cdot}$O hydrogen bond and the second of two normal N${\cdot}{\cdot}{\cdot}$O hydrogen bonds, both of which exist between the amino group and the perchlorate, groups. A p-phenylenediamine group is approximately planar within an experimental error and bonded to twelve perchlorates: ten perchlorates forming hydrogen bonds and two being contacted with the van der Waals forces. A perchlorate group is surrounded by six p-phenylenediamines and four perchlorates; among the six p-phenylenediamines, five of them are hydrogen-bonded, and the rest contacted with the van der Waals force.ce anaysis of our samples and investigated the variarions in the values of parameters obtained through fitting the theoretical impedance to the experimental impedance. The characters of the dielectric constant and the impedance showed abnormal variations for the 0.2 at K-doped NSBN ceramics, which we were able to interpret in terms of the variations in the number A-site vacancies with the K doping ratio. From these results, A-site vacancies are thought to be space charges that influence the ferroelectric properties of NSBN ceramics.

• Korean Journal of Materials Research
• /
• v.9 no.11
• /
• pp.1088-1094
• /
• 1999

본 연구에서는 rf PECVD(13.56MHz)법을 이용하여 $CH_4$가스에 소량의 보조가스($O_2$와 $N_2$)를 혼합하여 a-C:H 박막을 얻었다. 이렇게 얻어진 박막의 증착속도는 rf power 증가에 따라서 증가하다가 200W에서는 다시 감소하였으며, 산소와 질소가스의 유량이 증가함에 따라 감소하였다. FT-IR분석으로 계산된 박막내의 수소함량은 rf power 증가와 산소 및 질소첨가량의 증가에 따라 감소하였다. 산소가스 첨가 시에는 C=O 결합이 생성되며, 질소가스 첨가 시에는 C=N 결합이 생성됨을 FT-IR 분석을 통하여 알 수 있었다. 이와 같이 산소와 질소를 보조가스로 첨가할 경우에 스퍼터링 효과로 박막내의 수소함량 감소와 더불어 a-C:H 박막의 구조 변화를 일으킬 수 있을 것으로 생각된다. Raman 분석결과 산소와 질소를 첨가함에 따라서 I(sub)D/I(sub)G비가 증가하였고, D line과 G line의 위치가 높은 파수 쪽으로 이동하였으며, D line의 폭은 넓어지는 반면에 G line의 폭은 감소됨을 보였다. 이것은 산소와 질소의 첨가로 박막내의 수소함량 감소, 결합각의 disorder 감소 및 micro-crystallite 흑연의 형성에 의한 것이라고 판단된다.

• Journal of the Korean Chemical Society
• /
• v.29 no.2
• /
• pp.151-157
• /
• 1985

The intermolecular hydrogen bondings of 1,10-diaza-4,7,13,16-tetraoxacyclooctadecane(cryptand 22), 1,7-diaza-4,10,13-trioxacyclopentadecane(cryptand 21), 1,12,15-triaza-5,8-dioxa-3,4:9,10-dibenzocycloheptadecane ($N_3O_2$) and 1,12-diaza-5,8-dioxa-3,4:9,10-dibenzocyclotetradecane ($N_2O_2$) have been studied in chloroform solutions by $^1H$-nmr spectrometry at various temperatures. The molecules dimerize each other with the hydrogen bonds through N-H groups in the dilute solutions. The formation constants of the hydrogen bonds are in the order of cryptand 22 > cryptand 21 > $N_3O_2$ > $N_2O_2$. It appears that the constants depend on the molecular symmetry, the number of N-H group, and the localization of N-H groups in the molecule.

• Journal of Applied Biological Chemistry
• /
• v.54 no.1
• /
• pp.56-62
• /
• 2011

Molecular docking of polyhydroxy substituted flavone analogues (1-25) as substrate molecules to the active site of tyrosinase (PDB ID: Deoxy-form (2ZMX) & Oxy-form (1WX2)) and Free-Wilson analysis were studied to understand the roles of hydroxyl substituents ($R_1-R_9$) in substrate molecules for the tyrosinase inhibitory activation. It is founded from Free-Wilson analysis that the $R_1$=hydroxyl among $R_1-R_9$ substituents had the strongest influence on the tyrosinase inhibitory activity. H-bonds between the hydroxyl substituents of substrate molecules and amino acid residues in the active site of tyrosinase were contributed to make a stable substrate-receptor complex compound. Particularly, it is proposed from the findings that the noncompetitive inhibitory activation would take place via H-bonding between peroxide oxygen (Per404) atom in the active site of tyrosinase and the hydroxyl substituents in substrate molecule.

• Journal of the Korean Applied Science and Technology
• /
• v.29 no.2
• /
• pp.278-285
• /
• 2012

Effects of ion species on the expansion behavior of Poly(styrene sufonic acid)(PSSA) hydrogel were investigated in aqueous solution of selected anions, cations and hydrophobic ions. The deexpansion extent of Poly(stylene sulfonic acid) gel follow the sequence $SCN^-$<$Br^-$<$Cl^-$<$F^-$ in low concentration solutions due to the destabilization of anions to hydrogen bond between ${SO_3}^-$ and water. The deexpansion in cations followed the sequence of counterion interactions between ${SO_3}^-$ and cations. It was discussed the effects of ions on the hydrogen bonding through ${SO_3}^-$ and phenyl ring in salt solutions. Other interactions, such as the cation-${\pi}$ interaction, hydrophobic interaction, and dispersion force, contributed to the ion specific swelling of PSSA hydrogel.

• Journal of the Korean Vacuum Society
• /
• v.9 no.4
• /
• pp.382-388
• /
• 2000

Hydrogenated amorphous carbon (a-C:H) films were fabricated by electron cyclotron resonance plasma-enhanced chemical vapor deposition. The bonding structure of carbon and hydrogen in the a-C:H films has been investigated by varying the deposition conditions such as ECR power, gas composition of methane and hydrogen, deposition time, and negative DC self bias voltage. The bonding characteristics of the a-C:H thin film were analyzed using FTIR spectroscopy. The IR absorption peaks of the film were observed in the range of $2800\sim3000 \textrm{cm}^{-1}$. The atomic bonding structure of a-C:H film consisted of $sp^3$ and $sp^2$ bonding, most of which is composed of $sp^3$ bonding. The structure of the a-C:H films changed from $CH_3$ bonding to $CH_2$ or CH bonding as deposition time increased. We also found that the amount of dehydrogenation in a-C:H films was increased as the bias voltage increased.

• Journal of the Korean Chemical Society
• /
• v.53 no.6
• /
• pp.640-652
• /
• 2009

We have performed mPW1PW91 calculations to investigate the conformational characteristics and hydrogen bonds of p-tert-butylcalix[4]arene (1), p-tert-butylcalix[5]arene (2), calix[6]arene (3) and p-tertbutylcalix[6]arene (4). The structures of the different conformers of 1-3 were optimized by using mPW1PW91/6-31+G(d,p) method. The relative stability of the four conformers of 1 is in the following order: cone (most stable) > partial-cone > 1,2-alternate > 1,3-alternate. The relative stability of the conformers of 2 is in the following order: cone (most stable) > 1,2-alternate > partial-cone > 1,3-alternate. The relative stability of the various conformers of 3 is in the following order: cone (pinched: most stable) > partial-cone > cone (winged) - 1,2-alternate - 1,2,3-alternate > 1,4-alternate > 1,3-alternate > 1,3,5-alternate. The structures of the various conformers of 4 were optimized by using the mPW1PW91/6-31G(d,p) method followed by single point calculation of mPW1PW91/6-31+G(d,p). The relative stability of the conformers of 4 is in the following order: cone (pinched) > 1,2-alternate > cone (winged) > 1,4-alternate - partial-cone > 1,2,3-alternate > 1,3,5-alternate > 1,3-alternate. The primary factor affecting the relative stabilities of the various conformers of the 1-4 are the number and strength of the intramolecular hydrogen bonds. The hydrogen-bond distances are discussed based on two different calculation methods (B3LYP and mPW1PW91).

• Journal of the Korean Chemical Society
• /
• v.18 no.5
• /
• pp.329-340
• /
• 1974

Sulfadiazine, $C_{10}H_{10}N_4O_2S$, forms monoclinic crystals of space group $P21}c$ from a mixture of acetone and ethanol with $a=13.71{\pm}0.04,\;b=5.84{\pm}0.03,\;c=15.11{\pm}0.05{\AA},\;{\beta}=115.0{\pm}0.3^{\circ}$, and four molecules per cell. Three dimensional photographic data were collected with $CuK\alpha$ radiation. The structure was determined using Patterson and Fourier synthesis methods and refined by block diagonal least-squares methods with isotropic thermal parameter for all non-hydrogen atoms. The final R value was 0.15 for the 1517 observed independent reflections. The dihedral angle between the planes through the benzene ring and the pyrimidine ring is $76^{\circ}$. The conformational angle formed by the projection of the S-C(5) bond with that of N(1)-C(1) where the projection is taken along the S-N(1) bond is $77^{\circ}$. The imino nitrogen atom, N(1), and pyrimidine nitrogen atom, N(3), form intermolecular $N-H{\cdots}N$ hydrogen bond between the molecules related by center of symmetry. Amino nitrogen atom, N(4), forms two intermolecular $N-H{\cdots}O$ hydrogen bonds, with O(1) and O(2) atoms of different molecules separated by b. A two dimensional network of hydrogen bonds form infinite molecular sheets parallel to the (100) plane. Adjacent sheets are bound together by van der Waals forces.