• Bulletin of the Korean Chemical Society
• /
• v.29 no.7
• /
• pp.1374-1378
• /
• 2008

Using DFT B3LYP/6-31+G(d,p)//B3LYP/6-31G(d,p) calculation method, stable molecular structures were optimized for the p-tert-butylcalix[4]arene functionalized at lower rim by cage-annulated crown ether (1) in two different conformers and their potassium-ion complexes. Cone conformer of free host 1 was slightly more stable than partial-cone conformer. For two different kinds of complexation mode, the potassium ion in benzene-rings (bz) pocket showed comparable complexation efficiency with the cation in cage-annulated crown-ether (cr) for the cone and partial-cone conformers of 1. The complex (1${\bullet}K^+$) in the cr-binding mode for the partial-cone conformer was more stable than the cone conformer for B3LYP/6-31G(d,p) geometry optimization. However, $1_{(cone)}{\bullet}K^+$(cr) showed lower single-point energy than the $1_{(pc)}{\bullet}K^+$(cr) for B3LYP/6- 31+G(d,p) calculation method.

• Journal of the Korean Society of Safety
• /
• v.12 no.4
• /
• pp.180-190
• /
• 1997

A new method in the fault tree analysis (FTA) for the reliability calculation is suggested. Two steps are necessary in traditional method in evaluation of the occurrence probability of top event in fault tree (FT). The first step is to find the minimal outsets, and the second one is to substitute the result into the poincare equation. In order to reduce the enormous computing time of this method, lots of rapid algorithms have been developed. Almost of all achievements were, however, based on the partial structural properties of FT. In this paper, the FT is transformed to a non-linear graph G which has the same minimal outsets of original n, and then the reliability is calculated using the domination theory. In this new method, the required number of equation terms are at most $2^n$ (n is node number of graph G), while $2^m$-1 (m is the number of minimal cutsets) calculation terms are required in the poincare equation in traditional method. Since m>>n in general. our new method reduces the calculation time significantly.

• Bulletin of the Korean Chemical Society
• /
• v.35 no.3
• /
• pp.721-724
• /
• 2014

We have explored the potential energy surface for the dissociation of the pyridazine molecular ion using G3 model calculations. The pathways have been obtained for the formation of five possible $C_4H_4^{+{\bullet}}$ isomers by the loss of $N_2$ and the consecutive $H^{\bullet}$ loss. It is predicted that the methylenecyclopropene radical cation is the predominant product in the loss of $N_2$, which is formed via the allenylcarbene radical cation, and $CH_2=C-C{\equiv}CH^+$ is the predominant product in the consecutive $H^{\bullet}$ loss.

• Journal of the Korean Mathematical Society
• /
• v.37 no.4
• /
• pp.645-655
• /
• 2000

We calculate the R(G)-algebra structure on the reduced equivariant K-groups of two-dimensional spheres on which a compact Lie group G acts as a reflection. In particular, the reduced equivariant K-groups are trivial if G is abelian, which shows that the previous Y. Yang's calculation in [8] is incorrect.

• Journal of The Korea Institute of Healthcare Architecture
• /
• v.7 no.1
• /
• pp.33-44
• /
• 2001

This study is about the Spatial Composition and Area Calculation in Plastic Surgical Clinics. 1. The space of the plastic surgical clinics are divided into 4 sections; exam, exam support, the staffs, and waiting and reception area. 2. The average G/N ratio of width was 1.46. The Plastic surgical clinics which had great deviation in the ratio showed these characteristics; first, when they were planned at first, the operation rooms were not assigned enough space; second. space for supporting exam and the activities of staffs was given too little consideration in their first drafts. 3. The average size of operation rooms was $21.76m^2$. The most desirable size was found to be $26.4m^2$ when we put the number of staffs, the movement area of stretcher, and the movement lines of operation room into consideration.

• Bulletin of the Korean Chemical Society
• /
• v.25 no.4
• /
• pp.553-556
• /
• 2004

In this study we have performed ab initio computer simulations to investigate the conformational characteristics of the tetraethyl (1) and triethyl ester (2) of p-tert-butylcalix[4]arene. The structures of different conformational isomers for each compound have been optimized using ab initio RHF/6-31G methods. After optimization, B3LYP/6-31+G(d,p) single point calculations of the final structures are done to include the effect of electron correlation and the basis set with diffuse function and polarization function. Relative stability of tetraethyl ester (1) of p-tert-butylcalix[4]arene is in following order: cone (most stable) > partial cone > 1,3- alternate > 1,2-alternate isomer. Relative stability of triethyl ester (2) of p-tert-butylcalix[4]arene is in following order: cone (most stable) > 2-partial cone > 1-partial cone > 3-partial cone ~ 1,3-alternate ~ 1,2- alternate isomer.

• Bulletin of the Korean Chemical Society
• /
• v.30 no.4
• /
• pp.787-790
• /
• 2009

The predictions of the radical reaction sites for phenol, 2-, 3- and 4-chlorophenols (CPs) and 4-chloronitrobenzene (CNB) were studied by atomic charge distribution calculations. The atomic charge distributions on each atom of these molecules were obtained using the CHelpG and MK (Merz-Kollman/Singh) methods with the optimized structural parameters determined by DFT calculation at the level of BLYP/6-311++G(d,p). By comparing the experimentally obtained hydroxyl addition site(s) and the calculated atomic charges on carbon atoms of phenol and CPs, we found that hydroxyl substitution by oxidation reaction mainly occurred to the carbon(s) with high atomic charges. With these results, we were easily able to predict the position(s) of the ·OH reaction site(s) of phenol, CPs and CNB through atomic charge distribution calculations.

• Bulletin of the Korean Chemical Society
• /
• v.25 no.1
• /
• pp.55-58
• /
• 2004

In this study we have performed ab initio computer simulations to investigate the conformational characteristics of the tetramethoxycalix[4]arenes (1 and 2). The structures of four types (cone, partial cone, 1,2-alternate, and 1,3-alternate) of conformers for each compound have been optimized using ab initio RHF/6-31G and 6-31$G^{**}$ methods. General trends in relative stabilities of tetramethyl ether derivatives of calix[4]arene 1 and p-tert-butylcalix[4]arene 2 are similar and decrease in following order: partial cone (most stable) > cone > 1,3-alternate > 1,2-alternate. The calculated results of the most stable conformation of partial cone structure agree with the reported NMR experimental observations.

• Journal of the Korean Professional Engineers Association
• /
• v.14 no.3
• /
• pp.9-21
• /
• 1981

The rationalization for Tunnel Drifting is based on the high productivity which is achievable due to Continuous work with a Jumbo Drill, resulting in a much higher efficiency them the Conventional method of blasting, mucking and supporting services. Large projects of over 4,000m Tunnel Drifting are condidated to justify the use of a Jumbo Drill with a combination of superior explosives, machinery and techniques. During a Tunnel Drifting test, Gulita, Nabit and slurry made by Nitro Nobel were employed with following results. 1, Conditions: a. Granite Rock with Two free face b. Burden (W), 2m c. Diameter of hole, 42mm d. Depth of hole 3.5m e. Hole pitch 0.6m f. Charged Explosive per hole Gelatin Dynamite 4 pieces (112.5${\times}$4ea)+Guuita 5 pieces(110g${\times}$5ea) g. Simal-taneous Detonation h. After the blasting resultant rock size was Less 40% of the 0.3m Lumps. 2. Calculation results W=q/Wn=100cm‥‥‥Burden in simultaneous blasting 0.865kg(7.7ea)/hole ‥‥‥Amount of charge but hole pitch is 1.5W-2W The estimated cost of using a Jumbo Drill for the Construction of a 3,000,000 bbL sub-surface oil storage would be as follows: This calculation is based on the Jumbo Drill advancing 3.6m per blasting cycle. Unit cost/bbL Excavation $3.13 The attached sheet shows ideal Drilling pattern with Burn Cut & Smooth blasting method. In conclusion, it is my opinion that this method will assure safety and save cost and improve our technical know-how.

• 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).