• Bulletin of the Korean Chemical Society
• /
• v.35 no.12
• /
• pp.3514-3520
• /
• 2014

Molecular structures of the various conformers of para-bromocalix[4]aryl derivatives 1-4 were optimized using the DFT B3LYP calculation method. The total electronic and Gibbs free energies and normal vibrational frequencies of the different structures (CONE, partial cone (PACO), 1,2-Alternate(1,2-A) and 1,3-Alternate(1,3-A)) were calculated from the four kinds of para-bromocalix[4]aryl derivatives. The B3LYP/6-31G(d,p) calculations suggested the following: 1(PACO) is the most stable among four conformers of 1; 2(CONE) is the most stable among five conformers of 2; 3(PACO) is the most stable among four conformers of 3; 4(1,3-A) is the most stable among four conformers of 4. All the most stable structures optimized by the B3LYP calculation method were in accordance with the experimental crystal structures of 1-4. The calculated IR spectra of the various conformers (CONE, PACO, 1,2-A and 1,3-A) of 1-4 were compared.

• Journal of Korean Home Economics Education Association
• /
• v.24 no.2
• /
• pp.51-62
• /
• 2012

This research examined the method and amount changes of recommended protein intakes(RPI) for male and female adult, and pregnant lactating women from 1962's Recommended Dietary Allowances for Korean(KRDA) to 2010's Dietary Reference Intakes for Koreans(KDRIs) revised. As male and female adult's RPI calculation, factorial method was applied until 1989 KRDA, after that nitrogen balance study was applied. Basal factor in factorial method was standard protein(egg or milk protein) requirement or obligatory nitrogen(protein) loss. On the other hand, basal factor in nitrogen balance study was minimum dietary protein requirement to maintain nitrogen equilibrium balance(nitrogen intake = nitrogen excretion). Adjusting factors of RPI were stress and/or protein requirement difference among people. The RPI of male adults were 50~80 g/day, that of female adults were 45~70 g/day. The additional RPI of pregnant women were 10~30 g/day, were calculate based upon the extra protein needs caused by unborn child development. The pregnant women's additional RPI of 2010's KDRIs revised in the periods of first, second, and third trimester were 0, 15, 30 g/day, respectively. The additional RPI of lactation women were 20~30 g/day, were calculated based upon the extra protein needs caused by maternal milk secretion.

• Journal of the Korean Geotechnical Society
• /
• v.27 no.5
• /
• pp.85-92
• /
• 2011

The dynamic behavior of piles becomes very complex due to soil-pile dynamic interaction, soil non-linearity, resonance phenomena of soil-pile system and so on. Therefore, the proper numerical simulation of the pile behavior needs much effort and calculation time. In this research, a new modeling method, which can be applied to the conventional finite difference analysis program FLAC 3D, was developed to reduce the calculation time. The soil domain in this method is divided into a near-field region and a far-field region, which is not influenced by the soil-pile dynamic interaction. Then, the ground motion of the far-field is applied to the boundaries of the near-field instead of modeling the far-field region as finite meshes. In addition, the soil non-linearity behavior is modeled by using the hysteretic damping model, which determines the soil tangent modulus as a function of shear strain and the interface element was applied to simulate the separation and slip between the soil and pile. The proposed method reduced the calculation time by as much as one third compared with a usual modeling method and maintained the accuracy of the calculated results. The calculated results by the proposed method showed a good agreement with the prototype pile behavior, which was obtained by applying a similitude law to the 1-g shaking table test results.

• Bulletin of the Korean Chemical Society
• /
• v.32 no.1
• /
• pp.100-104
• /
• 2011

The structures of the conformers for 1,3-di-t-butyl-2,4-dinitro-tetramethoxysulfonylcalix[4]arene (1) and 1,2-di-t-butyl-3,4-dinitro-tetramethoxysulfonylcalix[4]arene (2) were optimized using DFT BLYP and mPW1PW91/6-31G(d,p) (hybrid HF-DF) calculation methods. We have analyzed the total electronic and Gibbs free energies and the differences between the various conformations (cone, partial-cone (PC), 1,2-alternate, and 1,3-alternate) of 1 and 2. For both compounds, the 1,3-alternate (1,3-A) conformers were calculated to be the most stable, which correlate very well with the experimental results. The orderings of the relative stability of 1 and 2 that resulted from the mPW1PW91/6-31G(d,p) calculations are the following: 1: 1,3-A (syn) > PC (syn) > PC (anti) > 1,2-A (anti) > CONE (syn); 2: 1,3-A (anti) > PC (anti) > PC (syn) > 1,2-A (anti) > 1,2-A (syn) > CONE (syn). The BLYP/6-31G(d) calculated IR spectra of the most stable 1,3-A conformers of 1 and 2 are compared.

• Bulletin of the Korean Chemical Society
• /
• v.29 no.10
• /
• pp.1893-1897
• /
• 2008

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

• Bulletin of the Korean Chemical Society
• /
• v.27 no.1
• /
• pp.39-43
• /
• 2006

The relaxed torsional potential of a liquid crystalline polymer containing an ester functional group in a mesogenic unit (hereafter 12-4 oligomer) has been calculated with the ab initio self-consistent-field using 6-31G$^*$ basis set. GIAO^{13}C NMR chemical shifts also have been calculated at the B3LYP/6-31G$^*$ level of theory for each conformational structure obtained from torsional potential calculation. The results show that the phenyl ring-ester linkages are coplanar with the dihedral angle of about 0$^{\circ}$ and the ring-ring linkages in the biphenyl groups are tilted with the dihedral angle of around 43-44$^{\circ}$ in the lowest energy conformer. The biphenyl ring has a comparatively lower energy barrier of internal rotation potential in the ring-ring than that of phenyl ring-ester. The ^{13}C chemical shifts of carbonyl carbons were found to move to upfield due to $\pi$ -conjugation with phenyl ring and slightly affected about 0.5 ppm by dihedral angle of the ring-ring linkage.

• Journal of the Korean Chemical Society
• /
• v.49 no.3
• /
• pp.247-254
• /
• 2005

• Journal of the Optical Society of Korea
• /
• v.17 no.3
• /
• pp.279-282
• /
• 2013

This work presents a theoretical study on the analytical calculation of the lineshape of polarization spectroscopy (PS) for the transition line $5s^2\;^1S_0{\rightarrow}5s5p\;^1P_1$ of $^{88}Sr$. From the obtained analytical form of the PS spectrum, we were able to identify how the saturation affected the lineshape of the PS spectrum. The results obtained will be useful for polarization spectroscopy experiments using the alkaline-earth atoms such as Sr or Yb.

• Bulletin of the Korean Chemical Society
• /
• v.32 no.3
• /
• pp.889-893
• /
• 2011

The energetics and transition state (TS) structures of the reactions of six substrates, $R_1R_2P$(=O or S)Cl-type where $R_1=R_2$=Me and/or MeO, with ammonia in acetonitrile are theoretically investigated at the level of CPCM-MP2/6-31+G(d) and CPCM-MP2/6-311+G(3df,2p). The degrees of distortion of TS from the ideal trigonal bipyramidal pentacoordinate, ${\Delta}{{\delta}}_{{\neq}b}$ for a backside and ${\Delta}{{\delta}}_{{\neq}f}$ for a frontside attack, are calculated. The results of calculation suggest that the feasibility of a frontside attack for P=S is greater than that for P=O system when the two ligands, $R_1$ and $R_2$, becomes larger. The experimental and calculated results of anilinolyses of $R_1R_2P$(=O or S)Cl-type show the consistent tendencies.

• Proceedings of the KIEE Conference
• /
• 1997.07c
• /
• pp.807-812
• /
• 1997

For an equivalent uniform soil model to multiple-layered soil structure, ground depth, which is used in the calculation of equivalent resistivity, should be varied according to the size of grounding area. In case of 150 kV substation grounding design, 15 m of ground depth has been used and 25 m for 345 kV, But applying these ground depths can lead to errors in grounding resistance calculation, and these errors are coming from the poor representation of those depths to real soil resistivities. In this paper, the soil resistivity measurement techniques by Wenner method and grounding resistance calculation results by computer simulation were presented. Case studies contain the area from 3,000 to $30,000\;m^2$ and measuring space from of m to $100{\sim}250\;m$, Based of the computation results, 50 m, 60 m and 80 m of ground depth for less than 30, 40 and 70 m of equivalent hemispherical radius were proposed respectively.