• Bulletin of the Korean Chemical Society
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• v.21 no.5
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• pp.510-514
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• 2000

Molecular hydrogen dimer, ($H_2)_2$ is a weakly bound van der Waals complex. The configuration of two hydrogen molecules and the potential well structure of the dimer have been the subjects of various studies among chemists and astrophysicists. In this study, we used DFT, MCG2, and MCG3 methods to determine the structure and energy of the molecular hydrogen dimer. We compared the results with previously reported ab initio method results. The ab initio results were also recalculated for comparison. All optimized geometries obtained from the MP2 and DFT methods are T-shaped. The H-H bond lengths for the dimer are almost the same as those of monomer. The center-to-center distance depeds on the levels of theory and the size of the basis sets. The bond lengths of the $H_2$ molecule from the MCG2 and MCG3 methods are shown to be in excellent agreement with the experimental value. The geometry of optimized dimer is T-shaped, and the well depths for the dimerization potential are very small, being 23 $cm-^1$ and 27 $cm-^1$ at the MCG2 and MCG3 levels, respectively. In general the MP2 level of theory predicts stronger van der Waals than the DFT, and agrees better with the MCG2 and MCG3 theories.

• Journal of the Korean Chemical Society
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• v.55 no.3
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• pp.392-399
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• 2011

Two conformations of benzoic acid derivatives ($NH_2$, OH, H, F, Cl, CN, NO, $NO_2$) have been investigated at MP2, DFT and HF level using the 6-311++G(d,p) basis set. It was found that the cis isomers are more stable. Hydrogen bonding formation of benzoic acids has been estimated from stabilization energies. The calculated hydrogen-bonding energies of dimers showed a cooperative interaction in the cyclic ones. It was found that an electron-releasing group (ERG) into the phenyl rings resulted in the formation of more stable hydrogen bonding. Red shift of O-H bond was found from -565.3 to -589.3 for dimers. The natural bond orbital (NBO) analysis was applied to characterize nature of the interaction.

• Asian-Australasian Journal of Animal Sciences
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• v.20 no.4
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• pp.517-522
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• 2007

The aim of this study was to compare in vitro gas production kinetics, metabolizable energy (ME), organic matter digestibility (OMD) and microbial protein (MP) production of widely used legume hays in ruminant nutrition in Turkey. Gas production were determined at 0, 3, 6, 12, 24, 48, 72 and 96 h and their kinetics were described using the equation p = a+b ($1-e^{-ct}$). There were significant differences among legume hays in terms of chemical composition. The crude protein content of legume hays ranged from 11.7 to 18.6% of dry matter (DM); crude fat from 2.1 to 3.5% DM; neutral detergent fiber from 35.6 to 52.0% DM; acid detergent fiber from 32.0 to 35.5% DM and acid detergent lignin 1.7 to 11.0% DM. Total gas production after 96 h incubation ranged between 61.67 and 76.00 ml/0.200 g of substrate. At 24, 72 and 96 h incubation the total gas production for common vetch were significantly (p<0.01) higher than those of the other legume hays. The ME, OMD and MP of legume hays ranged from 9.09 to 11.12 MJ/kg DM, 61.30 to 75.54% and 90.35 to 138.05 g/kg DM, respectively. The ME, OMD and MP of common vetch was significantly (p<0.01) higher than those of the other hays due to low cell-wall contents and high crude protein. At the end of the experiment, differences in chemical composition of legume hays resulted in the differences in the in vitro gas production, gas production kinetics and the estimated parameters such as ME, OMD and MP. Common vetch can be recommended to hay producers and ruminant breeders, due to high ME, OMD and MP production.

• Clinical and Experimental Pediatrics
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• v.53 no.2
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• pp.178-183
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• 2010

Purpose : The aim of this study was to identify mutations associated with macrolide resistance in Mycoplasma pneumoniae (MP) and to establish a cultural method to determine antimicrobial susceptibility. Methods : Nasopharyngeal aspirates (NPAs) were collected from 62 children diagnosed with MP pneumonia by a serologic method or polymerase chain reaction. The 23S rRNA and L4 ribosomal protein genes of MP were amplified and sequenced. To identify mutations in these 2 genes, their nucleotide sequences were compared to those of the reference strain M129. MP cultivation was carried out for 32 (28 frozen and 5 refrigerated) NPAs and M129 strain using Chanock's glucose broth and agar plate in a 5% $CO_2$ incubator at $37^{\circ}C$ and examined at 2-3 day intervals for 6 weeks. Results : Among the 62 specimens, 17 had M144V mutations in ribosomal protein L4. The A2064G mutation was observed in 1 specimen; its 23S rRNA gene was successfully sequenced. Culture for MP was successful from the M129 strain and 2 of the 5 NPAs that were refrigerated for no longer than 3 days. However, MP did not grow from the 28 NPAs that were kept frozen at $-80^{\circ}C$ since 2003. Conclusion : We found the M144V mutation of L4 protein to be common and that of domain V of 23S rRNA gene was relatively rare among MP. Studies on the prevalence of macrolide-resistant MP and the relationship between the mutations of 23S rRNA gene and ribosomal protein L4 will aid in understanding the mechanism of macrolide resistance in MP.

• Journal of the Korean Society of Food Science and Nutrition
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• v.32 no.7
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• pp.1102-1107
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• 2003

To study the effects of substances in paeonia seeds (Paeonia lactiflora Pall.) on lipid metabolism, crude methanol extract and secondary ether-soluble fraction out of defatted methanol extract and trans-resveratrol were prepared from the seeds and added to 0.5% (w/w) cholesterol diets for rats. Male Sprague-Dawley rats weighing 120$\pm$11 g were divided into six experimental groups: control group with no extra supplement, 0.1% (MP1) and 0.2% methanol extract (MP2) supplemented groups, 0.05% (EP1) and 0.1% ether-soluble fraction (EP2) supplemented groups and 0.02% resveratrol supplemented group. Experimental diets were fed ad libitum to the rats for 3 weeks. Body weight gains and food efficiencies were not different among the six experimental groups. Relative liver weights were lower in EP2 group compared to those in control group, but serum GOT and GPT levels of paeonia seed groups including trans-resveratrol group were not different from those of the control group. Serum total cholesterol levels reduced in EP2 and resveratrol groups but HDL-/total cholesterol ratios significantly increased in the four paeonia groups except EP1 group compared with the control group and serum triglyceride level lowered only in EP2 group than that of the control. However, liver cholesterol levels lowered in the five paeonia groups but triglyceride level lowered in MP2, EP1, EP2 groups than that of the control group. Fecal cholesterol excretion significantly increased in MP2, EP1, and EP2 groups than that of the control group, but bile acid excretions were not changed except that a reduction in EP2 group. These results suggest that paeonia seeds contain substances improving serum lipid status mostly via HDL pathway and resveratrol as monomer is one of the effective components but others including resveratrol oligmer are involved in the lipid improving effect.

• Journal of the Korean Chemical Society
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• v.55 no.3
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• pp.405-411
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• 2011

The ab initio calculations for fluoromethyl fluoroperoxides have been carried out using MP2/6-311G(d,p) and B3LYP/6-311++G(d,p) method. The structural optimizations were performed for several isomers and conformers of methyl fluoroperoxide, $CH_3OOF$ and the vibrational frequencies were calculated. The most stable conformer of $CH_3OOF$ is skew form and has fairly short O-O bond distance. The trans and cis conformers have 8-12 kcal/mol higher energies than skew form and the other isomers are very unstable. The structures of $CH_2FOOF$, $CHF_2OOF$ and $CF_3OOF$ are also optimized and vibrational frequencies were calculated. These molecules also have skew forms as the lowest energy conformers. The O-O bond distances are longer and C-O bond distances are shorter than $CH_3OOF$, but the structural parameters are almost independent of the number of fluorine atoms in methyl group.

• Bulletin of the Korean Chemical Society
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• v.24 no.6
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• pp.853-858
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• 2003

The reaction mechanism of the pyrolysis of sulphonyl oximes ($CH_3-C_6H_4-S(O)_2O-N=C(H)-C_6H_4Y$), in the gas phase is studied theoretically at HF/3-21G, ONIOM (B3LYP/6-31G**:HF/3-21G) and ONIOM (MP2/6- 31G**:HF/3-21G) levels. All the calculations show that the thermal decomposition of sulphonyl oximes is a concerted asynchronous process via a six-membered cyclic transition state. The activation energies (Ea) predicted by ONIOM (B3LYP/6-31G**: HF/3-21G) method are in good agreement with the experimental results for a series of tosyl arenecarboxaldoximes. Five para substituents, Y = $OCH_3$, $CH_3$, H, Cl, and $NO_2$, are employed to investigate the substituent effect on the elimination reaction. Linear Hammett correlations are obtained in all calculations in contrast to the experimental finding.

• Journal of Aquaculture
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• v.18 no.4
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• pp.225-230
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• 2005

This experiment was conducted to compare the effects of extruded pellets and raw fish-based pellet on olive flounder Paralichthys. olivaceus. Six diets were prepared for this study: two formulated extruded pellets (FEP1 & FEP2), three commercially available extruded pellets (CEP1, CEP2 & CEP3) and moist pellet (MP). Weight gain offish fed FEP1 and CEP3 were significantly higher (P<0.05) than those of fish fed FEP2, CEP1, CEP2 and MP, while that of fish fed MP was not significantly different (f<0.05) from those of fish fed the FEP2, CEP1 and CEP2. Feed efficiency of fish fed CEP2 was significantly lower (P<0.05) than those of fish fed FEP1, FEP2, CEP1, CEP3 and MP. There was no significant difference in protein efficiency ratio and hepatosomatic index between fish fed FEP1 and CEP3, and among fish fed FEP2, CEP1 and CEP2. There was no significant difference in condition factor among fish fed the FEP1 and CEP3, and between fish fed FEP2, CTP1 and MP. However, fish fed MP had a lower survival rate than fish fed the other five EP These results suggest that diet FEPl could be developed to replace MP for the owing stage of flounder without adverse effects on growth performance.

• Korean Journal of Fisheries and Aquatic Sciences
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• v.32 no.1
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• pp.18-21
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• 1999

A feeding experiment was conducted to determine the effects of feeding frequency on growth and body composition in juvenile olive flounder (Paralichthys olivaceus). Triplicate groups of the 40 fish averaging 1.6 g were fed the 2 different commercial diets (D-1 and D-2) and moist pellet (MP) contained frozen horse mackerel and commercial binder meal at different feeding frequencies of 4 times daily, 3 times daily, 2 times daily, once a day or once in 2 days. Growth and feed intake of fish were affected by diets and feeding frequencies (P<0.05). Feed intake ($\%$ of body wt.) in the all diet groups was significantly decreased according to feeding frequency decreased (P<0.05). Weight gain of fish fed the each diet were increased according to feeding frequency increased, although no significant differences were observed between 3 times and 4 times daily (P>0,05). If the same feeding frequency, feed intake and growth of fish fed the moist pellet were lower (P<0.05) than those of commercial diets (D-1 or D-2), probably due to the relatively high moisture content or unbalanced nutrients. Whole body lipid content of fish fed the each diet at once in 2 days was the lowest among feeding frequencies. These results indicate that 3 times daily feeding regimen may be more effective than that of 4 times daily and moist pellet in this study will not be used as a practical type of diet for juvenile olive flounder weighing between 1,6 g and 4 g.

• Bulletin of the Korean Chemical Society
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• v.15 no.8
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• pp.658-662
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• 1994

Ab initio and extended Huckel calculations have been applied to discuss the electronic structure, ring inversion barrier, and geometry of the $Cp_2TiS_3$ compound. The deformation of four membered ring in the planar geometry is originated from a second-order Jahn-Teller distortion due to the small energy gap between HOMO and LUMO on the basis of extended Huckel calculations. The puckered $C_s$ geometry is stabilized by the interaction of the $x^2-y^2$ metal orbital with the hybrid orbital in sulfur. Ab initio calculations have been carried out to explore the ring inversion process for the model $Cl_2TiS_3$ compound. We have optimized $C_s$ and $C_{2v}$ structures of the model compound at the RHF level. The energy barriers for the ring inversion are sensitive to the used basis set. With 4-31$G^*$ for the Cl and S ligands, the barriers are computed to be 8.41 kcal/mol at MP2 and 8.02 kcal/mol at MP4 level.