• Bulletin of the Korean Chemical Society
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• v.26 no.1
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• pp.119-126
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• 2005

The geometrical parameters, vibrational frequencies, and relative energies of H$_2$(A$_{n+1}$X$_{2n}$)H$_2$ (A=C or Si, X=O or S, n = 1-2) oligomers have been investigated using high level ab initio quantum mechanical techniques with large basis sets. The equilibrium geometries have been optimized at the self-consistent field (SCF), the coupled cluster with single and double excitation (CCSD), and the CCSD with connected triple excitations [CCSD(T)] levels of theory. The highest level of theory employed in this study is cc-pVTZ CCSD(T). Harmonic vibrational frequencies and IR intensities are also determined at the SCF level of theory with various basis sets and confirm that all the optimized geometries are true minima. Also zero-point vibrational energies have been considered to predict the dimerization and the relative energies.

• Bulletin of the Korean Chemical Society
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• v.17 no.12
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• pp.1149-1153
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• 1996

Ab initio and extended Huckel calculations were carried out on the isomers of trans-RhCl(η2-C2H2)(PH3)2 (1). Due to π-back donation in 1 complex, the rotational energy barrier of alkyne ligand is computed to be in the range of 18.6-25.2 kcal/mol at MP4 levels. The optimized hydrido-alkynyl complex (2) at ab initio level has the distorted trigonal bipyramidal structure. Vinylidene complex (3) is computed to be more stable than 1 complex by 17.1 kcal/mol at MP4//MP2 level. The stabilities of isomers show similar trend at the various level calculations, that is, EHT, MP4//HF, and MP4//MP2 levels. The optimized geometries at ab initio level are in reasonable agreement with experimental data. A detailed account of the bonding in each isomers (1-3) have been carried out in terms of orbital analyses.

• Archives of Pharmacal Research
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• v.4 no.1
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• pp.1-8
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• 1981

Our need for a convenient method of analytical estimation of the precise optical purity of d-2 aminobutanol (d-2AB) and d-ethambutol has prompted us to examine in detail the preparation and G. L. C. separation of the N-TFA-L-prolyl derivatives of their optical isomers (d-and l-2AB, d-, meso-and l-ethambutol). Silicon OV-1 columns were used for the G. L. C. separation.

• Journal of the Korean Chemical Society
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• v.50 no.3
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• pp.203-207
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• 2006

Ab initio calculations of the structure and the binding energies of K+(C2H5OH)n, (n=1~5) complexes were carried out with MP2/ full gen 6d and MP2/ 6-311G** methods. The stable structures of the complexes with n=2 to 5 were linear, trigonal, tetrahedral and trigonal bipyramid respectively. The binding energies of complexes were increased with the number of ligands, but the incremental binding energies were decreased. These results agreed well with the results of K+ complexes with other solvents.

• Bulletin of the Korean Chemical Society
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• v.26 no.8
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• pp.1177-1184
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• 2005

Ab initio quantum chemical molecular orbital calculations have been performed for the unimolecular decomposition of methacrylonitrile ($CH_3C(CN)=CH_2$), especially for HCN and $H_2$ molecular elimination channels. Structures and energies of the reactants, products, and relevant species along the individual reaction pathways were determined by MP2 gradient optimization and MP4 single point energy calculations. Direct four-center elimination of HCN and three-center elimination of H2 channels were identified. In addition, H or CN migration followed by HCN or H2 elimination channels via the methylcyanoethylidene intermediate was also identified. Unlike the case of crotonitrile previously studied, in which the dominant decomposition process was the direct three-center elimination of HCN, the most important reaction pathway should be the direct threecenter elimination of $H_2$ in the case of methacrylonitrile.

• Korean Journal of Soil Science and Fertilizer
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• v.45 no.6
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• pp.1086-1093
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• 2012

This research was carried out to develop the correction method of VDI4630 method improving accuracy, and investigated the effects of carbonate ion ($CO_3{^{2-}}$) and reactant water ($H_2O$) on anaerobic organic biodegradability in VDI4630 method. Pig blood, pig intestine residue, pig digestive tract content, and cattle rumen content were experimented as waste biomasses. Chemical formulas of pig blood, pig intestine residue, pig digestive tract content, and cattle rumen content were $C_{3.78}H_{8.39}O_{1.46}N_1S_{0.01}$, $C_{9.69}H_{15.42}O_{2.85}N_1S_{0.03}$, $C_{25.17}H_{43.32}O_{15.04}N_1$, $C_{27.23}H_{42.38}O_{15.93}N_1S_{0.11}$, respectively. And amount of reactant moisture for the anaerobic degradation of organic materials were 0.336, 0.485, 0.227, 0.266 mol, respectively. In pig blood, pig intestine residue, pig digestive tract content, and cattle rumen content, anaerobic organic biodegradability presented as $B_u/B_{th}$ were 82.3, 81.5, 70.8, and 66.1%, and anaerobic organic biodegradability (AB) by VDI4630 method were 72.2, 87.8, 74.2, 62.0%, and that were significantly different with anaerobic organic biodegradability presented as $B_u/B_{th}$. The effects of carbonate ion and reactant water on anaerobic organic biodegradability were not significant, But Accuracy of anaerobic organic degradability was expected to able to be improved by the correction method of VDI4630 considering the carbonate ion at digestate and the reactant water quantified.

• Bulletin of the Korean Mathematical Society
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• v.59 no.4
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• pp.853-868
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• 2022

We study the structure of right regular commutators, and call a ring R strongly C-regular if ab - ba ∈ (ab - ba)²R for any a, b ∈ R. We first prove that a noncommutative strongly C-regular domain is a division algebra generated by all commutators; and that a ring (possibly without identity) is strongly C-regular if and only if it is Abelian C-regular (from which we infer that strong C-regularity is left-right symmetric). It is proved that for a strongly C-regular ring R, (i) if R/W(R) is commutative, then R is commutative; and (ii) every prime factor ring of R is either a commutative domain or a noncommutative division ring, where W(R) is the Wedderburn radical of R.

• Korean Journal of Crystallography
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• v.4 no.1
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• pp.1-5
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• 1993

The crystal structure of N-(2'-chloro-4'-vitrophenyl)-5-chlorosalicylamide( Niclosamide ) monohydrate has been determined from 1976 sig- nificant independent reflections collected on an automated CAD4 diffractometer using graphitemonochromated Mo-Ka radiation. The crystal is monoclinic, space group P211c, with unit cell dimensions, a=11.331 (3), b=16.964(2), c=7.347(4)A , P =98.20(3)° and Z=4 at T=293k. The structure was solved by direct method using seminvariants of ggg Parity group and refined by the full-matrix least-square method, resulting model with reliability factor, R=0.046. The feature of the molecule show planar structure in parallel to the ab crystal plane.

• Journal of the Korean Chemical Society
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• v.42 no.1
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• pp.9-15
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• 1998

The geometrical parameters, vibrational frequencies, and IR intensities of dimethyldioxirane had been investigated using high level ab initio quantum mechanical methods with various basis sets. The polarization function decreases C-O and C-C bond distances significantly and the electron correlation effect increases those bond lengths slightly, while other bond lengths and bond angles are relatively stable for basis set size and correlation effect. The experimental and other theoretical vibrational frequencies and IR intensities of dimethyldioxirane will be compared and discussed with our high level theoretical predictions.

• Biomedical Science Letters
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• v.10 no.2
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• pp.153-161
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• 2004

Antibiotic resistance is often associated with the production of inner membrane proteins (for example, AcrAB/TolC efflux pump) that are capable to extrude antibiotics, detergents, dyes and organic solvents. In order to evaluate the unknown MarB function of Escherichia coli, especially focused on the function of OmpF porin, several mutants were construted by T4GT7 transduction. MarA plays a major roles in mar (multiple antibiotic resistance) phenotype with AcrAB/TolC efflux pump in E. coli K-12. Futhermore, MarA decreases OmpF porin expression via micF antisense RNA. Expression of acrAB is increased in strains containing mutation in marR, and in those carrying multicopy plasmid expressing marA. MarB protein of E. coli K-12 showed its activity at OmpF porin & TolC protein as target molecule. Some paper reported MarB positively regulates OmpF function. MarA shows mar phenotype, and MarB along with MarA show decreased MIC through OmpF function. By this experiment, MarB could decrease MIC through the OmpF porin & TolC protein as target.