• Bulletin of the Korean Chemical Society
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• v.20 no.4
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• pp.445-450
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• 1999

Molecular dynamics (MD) simulation of non-rigid H-Y zeolite framework are performed at 298.15 and 5.0 K. Usual bond stretching, bond angle bending, torsional rotational, and non-bonded Lennard-Jones and electrostatic interactions are considered as intraframework interaction potentials. Calculated atomic parameters are in good agreement with the experiment, which indicates the successful reproduction of the framework structure and its motion. Both calculated bond lengths and bond angles are also in good agreement with the experiment except generally for a little longer bond lengths and a little smaller T-O-H bond angles. The calculated overall site occupation of HI keeps the order O(2) > O(3) > O(4) > O(t) at 298.15 K, which is very different from the experimental prediction, O(l) > O(3) > O(2) at 5 K. Calculated IR spectra of the H-Y zeolite framework show that most of the main peaks of the O-H bonds are in the broad region 3700-5000 cm-1 and that the O-T stretching bands appeared in 0-2000 cm-1 and at 2700 cm-1

• Bulletin of the Korean Chemical Society
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• v.15 no.11
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• pp.953-957
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• 1994

Pseudospectral Hartree-Fock(PSHF) gradient calculations with $6-31G^{**}$ basis set have been carried out to determine the structure of D-Asparagine molecule $(C_4N_2O_3H_8)$ with improved grids and with the BFGS method. The modified PSHF method, despite partial optimization of the gradient code, turned out to be still faster than the conventional ab initio method, GAUSSIAN 90 program by more than twice. The optimum geometry of D-Asparagine obtained by the PSHF method is in good agreement with those calculated by the GAUSSIAN 90 program (within 0.0036 ${\AA}$ for bond lengths, 0.8 degrees for bond angles, and 1.6 degrees for torsional angles) except for three torsional angles. Here, rather large discrepancy of these three torsional angles (5-6 degrees) is attributed to the small differences in the optimum bond lengths and angles between the PSHF and GAUSSIAN 90 calculations.

• 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.

• Bulletin of the Korean Chemical Society
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• v.24 no.5
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• pp.650-652
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• 2003

• Bulletin of the Korean Chemical Society
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• v.16 no.10
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• pp.944-952
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• 1995

A generic force field approach has been applied to geometry optimization of penam and cephem crystals. The crystalline state energy and force evaluation with the universal force field (MMFF: Merck Molecular Force Field) results in good agreements with the crystallographic data. Bond lengths are usually correct to within 0.02 Å and bond angles usually to within 2.5°. The conformation of the β-lactam bicyclic rings in the crystal environment is also well reproduced. The results thus demonstrate the applicability of MMFF to modeling of newer molecular constructs in condensed phase.

• Journal of the Korean Chemical Society
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• v.58 no.2
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• pp.169-178
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• 2014

A new series of metal complexes of V(IV), Pd(II), Pt(IV), Ce(IV) and U(VI) with 3-[(3-chlorophenyl)-hydrazono]-pentane-2,4-dione (Cphpd) were synthesized and characterized by elemental analysis, molar conductivity, magnetic moment measurements, UV-vis, FT-IR and $^1H$ NMR as well as TG-DTG techniques. The data indicated that the Cphpd acts as a bidentate ligand through the hydrazono nitrogen and one keto oxygen. The kinetic parameters have been evaluated by using Coats Redfern (CR) and Horowitz-Metzeger (HM) methods. The thermodynamic data reflected the thermal stability for all complexes. The calculated bond length and the bond stretching force constant, F(U=O), values for $UO_2$ bond are $0.775{\AA}$ and $286.95Nm^{-1}$. The bond lengths, bond angles, dipole moment and the lowest energy model structure of the complexes have been determined with DFT calculations. The antimicrobial activity of the synthesized ligand and its complexes were screened.

• Journal of the Korean Magnetics Society
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• v.15 no.6
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• pp.299-302
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• 2005

We investigated the structural md magnetic properties of Fe-Pt nanowires with linear and zigzag structures by using first-principle calculational methods. Structural degrees of freedom are optimized, the bond lengths and bond angles are determined, magnetic moments, spin density, and density of states are calculated. Results show that the zigzag structure is more stable than the linear one, and has a longer bond length and smaller magnetic moments for both Fe and Pt atoms.

• Journal of the Korean Chemical Society
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• v.42 no.2
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• pp.161-171
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• 1998

The geometrical parameters, vibrational frequencies, and IR intensities for primary ozonide (POZ), secondary ozonide (SOZ) and carbonyl oxide as the intermediates of alkene-ozone reaction have been predicted using high level ab initio quantum mechanical method with various basis sets. In general, the polarization function decreases bond lengths and bond angles, while the electron correlation effect increases bond lengths slightly. The electronic structure of carbonyl oxide has been predicted to be zwitterionic structure and energy difference between zwitterionic and diradical structure is evaluated to be 22.4 kcal/mol at TZ2P CISD level of theory. The experimental vibrational frequencies and IR intensities of POZ and SOZ will be compared and discussed with our high level theoretical predictions.

• Bulletin of the Korean Chemical Society
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• v.28 no.1
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• pp.89-94
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• 2007

The new pinane derivative containing unique multifused ring system was synthesized. The crystal, molecular and electronic structure of the title compound has been determined. Both pinane ring systems have the same conformation. The five-membered oxazolidine ring exists in twisted chair conformation. The structure is expanded through O-H…O hydrogen bond to semiinfinite hydrogen-bonded chain. The bond lengths and angles in the optimised structure are similar to the experimental ones. The CH3 and CH2 groups (except this of oxazolidine ring) are negatively charged whereas the CH groups are positively charged. The largest negative potential is on the oxygen atoms. The C-N natural bond orbitals are polarised towards the nitrogen atom (ca. 61% at N) whereas the C-O bond orbitals are polarised towards the oxygen atom (ca. 67% at O). It is consistent with the charges on the nitrogen and oxygen atom of oxazolidine ring and the direction of the dipole moment vector (3.08 Debye).

• Journal of the Korean Chemical Society
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• v.29 no.2
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• pp.104-110
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• 1985

Empirical force-field method has been applied to D-sorbitol, the crystal structure of which has been studied by the single crystal X-ray and neutron diffraction analyses. The calculated C-C bond lengths agree with those observed within 0.009${\AA}$. The C-O bond lengths show a larger deviation of 0. 023${\AA}$. The calculated C-C-C and C-C-O valence angles agree with those observed within $2.3^{\circ}$ and $1.9^{\circ}$respectively. Because torsion angles are influenced by packing forces, they show considerably flarger r. m. s. deviations. Calculations of the conformational energies of the model compound at selected C(1)-C(2)-C(3)-C(4) torsion angles made with the program MMI, produced result that the prediction of the observed preferred conformation of the carbon chain appeares to be less satisfactory.