• Bulletin of the Korean Chemical Society
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• 제35권3호
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• pp.749-752
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• 2014

New software was developed for the assignment of elemental formulae based on high-resolution mass spectra and subsequent hydrogen/deuterium exchange data. Entire peaks in high-resolution mass spectra were grouped by their Kendrick mass defect values, and the weighted RMS deviations between theoretical and experimental values were used to determine elemental formulae. After this initial assignment, formulae containing deuterium atoms were sorted in order to interpret hydrogen/deuterium exchange spectra. The software was successfully applied to hydrogen/deuterium exchange spectra of resins and aromatic fractions from heavy crude oil.

• 한국광물학회지
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• 제4권2호
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• pp.90-98
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• 1991

This study introduces a new structural model of 1M 2:1 trioctahedral clay minerals or, more generally, 2:1 trioctahedral phyllosilicates. The structural model requires only the chemical formulae of the clay minerals as an input and uses the regression relation (Radoslovich, 1962) to calculate the a- and b-dimensions of the phyllosilicates with the given chemical formulae. The atomic coordinates of the constituent atoms are geometrically calculated for C2/m space group under the assumption that the interatomic distances are constant. To determine the c-dimension, this study calculates the binding energies of 1M 2:1 trioctahedral phyllosilicates as a function of d(001) and find the minimum energy producing d(001). The structural model generates the cell dimensions, interaxial angles, interatomic distances, octahedral, tetrahedral and interlayer thickness, polyhedron deformation angles and atomic coordinates in the unit cell. The simulated structural parameters of phlogopite and annite are very close to the reported data by Hazen and Burnham (1973), suggesting that the structure simulation using only the chemical formule is successful, and thus, that the structural model of this study overcomes the difficulties in the previous models by other investigators.

• Journal of applied mathematics & informatics
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• 제40권5_6호
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• pp.959-977
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• 2022

The topological indices are numerical parameters which determined the biological, physical and chemical properties based on the structure of the chemical compounds. One of the recently topological indices is the uphill Zagreb indices. In this paper, the formulae of some uphill Zagreb indices for a few graph operations of some graphs have been derived. Furthermore, the precise formulae of those indices for the honeycomb network have been found along with their graphical profiles.

• Bulletin of the Korean Chemical Society
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• 제30권11호
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• pp.2617-2620
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• 2009

Using Coulomb-Yukawa like correlated interaction potentials of integer and noninteger indices the series expansion formulae in terms of multicenter overlap integrals of three complete orthonormal sets of ${\psi}^{\alpha}$‒exponential type orbitals and linear combination coefficients of molecular orbitals are established for the potential of electrostatic field produced by the charges of molecule, where $\alpha$ = 1, 0, ‒1, ‒2,${\cdots}$. The formulae obtained can be useful for the study of interaction between atomic--molecular systems containing any number of closed and open shells when the ${\psi}^{\alpha}$‒exponential type basis functions and Coulomb-Yukawa like correlated interaction potentials are used in the Hartree-Fock-Roothaan and explicitly correlated approximations. The final results are valid for the arbitrary values of parameters of correlated interaction potentials and orbitals. As an example of application, the calculations have been performed for the potential energy of interaction between electron and molecule $H_2O$ using combined Hartree-Fock-Roothaan equations suggested by the author.

• Geomechanics and Engineering
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• 제9권3호
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• pp.345-360
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• 2015

Wave equation analysis programs (WEAP) such as GRLWEAP and TNOWave were primarily developed for pre-driving analysis. They can also be used for post-driving measurement applications with some refinements. In the case of pre-driving analysis, the programs are used for the purpose of selecting the right equipment for a given ground condition and controlling stresses during pile driving processes. Recently, the program is increasingly used for the post-driving measurement application, where an assessment based on a variety of input parameters such as hammer, driving system and dynamic behaviour of soil is carried out. The process of this type of analysis is quite simple and it is performed by matching accurately known parameters, such as from CAPWAP analysis, to the parameters used in GRLWEAP analysis. The parameters that are refined in the typical analysis are pile stresses, hammer energy, capacity, damping and quakes. Matching of these known quantities by adjusting hammer, cushion and soil parameters in the wave equation program results in blow counts or sets and stresses for other hammer energies and capacities and cushion configuration. The result of this analysis is output on a Bearing Graph that establishes a relationship between ultimate capacity and net set per blow. A further application of this refinement method can be applied to the assessment of dynamic formulae, which are extensively used in pile capacity calculation during pile driving process. In this paper, WEAP analysis is carried out to establish the relationship between the ultimate capacities and sets using the various parameters and using this relationship to recalibrate the dynamic formula. The results of this analysis presented show that some of the shortcoming of the dynamic formula can be overcome and the results can be improved by the introduction of a correction factor.

• Archives of Pharmacal Research
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• 제10권2호
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• pp.132-141
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• 1987

New triterpenoid saponins, ilexosides A, D, E, J, K and O have been isolated form the root of Ilex pubescens. Chemical and spectroscopic studies have established their structures as shown in formulae 1, 2, 8, 11, 3, 4 and 5.

• 대한화학회지
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• 제56권2호
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• pp.217-227
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• 2012

Syntheses of some novel oxomolybdenum(V) and dioxomolybdenum(VI) complexes with an azo dye methoxyphenolazoantipyrine (HL) derived from 4-aminoantipyrine and 2-methoxyphenol are reported. The complexes have been characterized by elemental analyses, molar conductance, magnetic susceptibility data, IR, UV-Vis, $^1H$ NMR, EPR and FAB mass spectral studies. The physicochemical studies and spectral data indicate that HL acts as a bidentate chelating ligand. The complexes have the general formulae [$MoO(HL)XCl_2$] and [$MoO_2(HL)XCl$],where X=Cl, NCS or $NO_3$. All the complexes are found to have distorted octahedral geometry. Structural and morphological characterization of the complexes [$MoO(HL)Cl_3$](1) and [$MoO_2(HL)Cl_2$](4) before and after gamma ray irradiation,was performed by X-ray diffraction and scanning electron microscopy( SEM).The ligand and the complexes were screened for their possible antimicrobial activities.

• Bulletin of the Korean Chemical Society
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• 제31권11호
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• pp.3201-3211
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• 2010

Previous work on the phase-shifted version of the multichannel quantum-defect theory (MQDT) for a system involving 2 closed and many open channels (Lee, C.-W. Bull. Korean Chem. Soc. 2010, 31, 1669) was extended to obtain the formulae of the spectral shape parameters with the structure of a pole extracted explicitly for general cases only limited by 2 non-degenerate closed channels. The theory was applied to the narrow $6p_{1/2,3/2}np$ J = 1 autoionizing Rydberg series in barium perturbed by the $6p_{3/2}nf$ states obtained by de Graaff et al.

• Bulletin of the Korean Chemical Society
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• 제30권7호
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• pp.1539-1542
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• 2009

Using one-range addition theorems for Slater type orbitals (STOs) and Coulomb-Yukawa like correlated interaction potentials (CIPs) introduced by the author, the series expansion formulae are derived for the multicenter multielectron integrals. The expansion coefficients occurring in these relations are presented through the overlap integrals of two STOs. The convergence of series expansion relations is tested by calculating concrete cases. The accuracy of the results is quite high for quantum number, screening constants and location of orbitals. The final results are especially useful in the calculation of multielectron properties for atoms and molecules when Hartree-Fock-Roothaan (HFR) and explicitly correlated methods are employed.

• 대한수학회논문집
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• 제38권1호
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• pp.223-234
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• 2023

The main purpose of this paper is to study the lightlike hypersurface (M, $\overline{g}$) of cosymplectic space form $\overline{M}$(c). In this paper, we computed the Gauss and Codazzi formulae of (M, $\overline{g}$) of cosymplectic manifold ($\overline{M}$, g). We showed that we can't obtain screen semi-invariant lightlike hypersurface (SCI-LH) of $\overline{M}$(c) with parallel second fundamental form h, parallel screen distribution and c ≠ 0. We showed that if second fundamental form h and local second fundamental form B are parallel, then (M, $\overline{g}$) is totally geodesic. Finally we showed that if (M, $\overline{g}$) is umbilical, then cosymplectic manifold ($\overline{M}$, g) is flat.