• 대한화학회지
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• 제27권5호
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• pp.320-329
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• 1983

$\alpha$-아미노알킬라디칼들에 대한 안정화에너지를 검토하기 위하여 반경험적 분자궤도함수계산법인 MINDO/3-RHF 방법을 이용하여 고찰하고 비경험적 방법인 ab initio 및 실험적인 연구결과들과 비교하였다. 결과로써 라디칼들의 안정화에너지는 ab initio결과와 일치하게 나타났으며 실험결과와는 상반되게 나타났다. 그리고 라디칼들의 구조도 구조연구를 위해 더 적합하다고 알려진 ab initio 결과와 다르게 나타났다. 그러나 여러가지 증거에 의해 안정화에너지에 관한한 실험과 이론관의 상반된 결과를 일으키는 2가지 요인즉 (1) 실험결과 처리에서의 오차 (2)이온에서의 correlation을 고려하지 않았다는 점 가운데 후자가 더 크게 작용한다는 것을 알 수 있었으며 정성적으로 correlation을 고려했을 때는 실험과 일치하는 경향을 얻었다. 결국 correlation을 고려한 방법을 썼을 경우 실험과 일치하는 경향성을 보일 것으로 예측되었다.

• Bulletin of the Korean Chemical Society
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• 제25권2호
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• pp.190-194
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• 2004

The structures and complexation energies of penta-O-tert-butyl ester 1 of p-tert-butylcalix[5]arene toward a series of alkyl ammonium guests have been optimized by ab initio HF/6-31G method. The calculated complexation efficiencies of 1 for alkyl ammonium guests have been found to be similar to the values of previously reported debutylated-calix[5]arene 2. Calculation results show that both of the calix[5]aryl derivatives have much better complexation ability toward ammonium cation without alkyl group over other alkyl ammonium guests. The structural characteristics of the calculated complexes are discussed as a function of the nature of the alkyl substituents of the ammonium guests.

• 대한화학회지
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• 제44권3호
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• pp.184-189
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• 2000

메타-치환 피리딘의 치환기 효과를 조사하기 위하여 ab initio 계산을 수행하였다. 여러 메타-치환 피리딘의 최적화 된 구조로부터 정전기전위를 계산하였으며, 그 결과 피리딘의 질소 원자에서 최소정전기전위 값을 나타내었다. 최소정전기전위 값을 나타내었다. 최소정전기전위 값을 Hammett 치환기 상수, ${\sigma}_m$ 및 ${\Delta}pK_a$ 와 비교한 결과 흘륭한 상관성이 있음을 알았으며, 따라서 최소정전기전위가 치환기 효과를 나타내는 유용한 척도로 사용될 수 있음을 알 수 있었다.

• Journal of Photoscience
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• 제6권4호
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• pp.157-158
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• 1999

The conformational studies of glycinemethylester have been carried out by the ab initio method. We have optimized the geometries of glycinemethylester at various levels of sophisticated for electron exchange and correlation within MP2 level. The scale factors of glycinemethylester were used to obtain the scaled ab initio force field of the minimum energy conformer of it, which was used to predict the vibrational frequencies and their potential energy distribution. The Raman spectra of the glycinemethylester were compared with the observed one and the other calculated with HF/6-3IG level.

• Bulletin of the Korean Chemical Society
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• 제26권8호
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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.

• Bulletin of the Korean Chemical Society
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• 제28권2호
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• pp.235-240
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• 2007

Molecular structures were optimized for the 1,3-diethoxycalix[4]crown-5-ether (2) in the various isomers and their potassium-ion complexes by using B3LYP/6-31+G(d,p)//B1LYP/6-31G(d,p) method after ab initio RHF/6-31G calculation. The cone-shaped isomer of 2 with cr-binding mode has shown the strongest binding efficiency among the six different complexes attributed to seven electrostatic interactions between the potassium cation and the oxygen atoms of crown-5-ether and ethoxy groups of the host (2). The vibrational spectra of 2 and its K+-complexes were obtained by restricted Hartree-Fock (RHF) calculations with the 6-31G basis set. The characteristic vibrational frequencies of various C-O-C stretching and bending motions are analyzed.

• 대한화학회지
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• 제57권1호
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• pp.63-72
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• 2013

Some vanadyl complexes were synthesized by treating a methanolic solution of the appropriate Schiff base ligand and one equivalent of $VO(SO_4)_2$ to yield [($VOL_2^{1-14}$)](L=Salicylaldehyde's derivatives, Schemes 1, 2). These oxovanadium (IV) complexes were characterized based on their FT-IR, UV-Vis spectroscopy and elemental analysis. The IR spectra suggest that coordination takes place through azomethine nitrogen and phenolate oxygen. In addition, the formation constants of the oxovanadium (IV) binary complexes were determined in methanolic medium. The ab initio calculations were also carried out to determine the structural and the geometrical properties of one of the complexes and its calculated vibrational frequencies were investigated.

• Applied Science and Convergence Technology
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• 제23권5호
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• pp.273-278
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• 2014

Using ab initio calculations, the effects of uniaxial, biaxial, and hydrostatic strains on the magnetocrystalline anisotropy of $L1_0$-orderd FePt and CoPt alloys were systematically investigated. Interestingly, the rates and the signs of magnetocrystalline anisotropy changes of FePt and CoPt were determined by the directions and dimensions of strains. The calculation results are consistent with the previous experimental observations and are expected to provide directions to tailor magnetic properties of various types of $L1_0$-ordered FePt and CoPt systems.

• 한국세라믹학회지
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• 제44권5호
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• pp.166-172
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• 2007

In this study, magnetic properties of the strontium ferrite were theoretically investigated by Ab initio (first principle) method. The influences of various additives on the magnetic properties of the strontium ferrite were analyzed to designed new composition of the strontium ferrite system with high magnetic characteristics. As shown in the results, the total magnetization of the strontium ferrite was $42.55M_B$. Based on the DOS results, the magnetic characteristics of the strontium ferrite were mainly influenced by Fe atoms at 6 positions in the unit cell. Also the La-Mn strontium ferrite has the superior magnetic property than the Mn strontium ferrite.

• Bulletin of the Korean Chemical Society
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• 제18권1호
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• pp.27-32
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• 1997

The geometries and energies of the isomers in alkyne complexes MCl(PH3)2(η2-C2H2), M=Rh and Ir, are theoretically investigated using ab initio methods at the Hartree-Fock and up to MP4 level of theory and relativistic effective core potentials for Rh and Ir metals. The optimized structures of Rh complexes, 1-3 at MP2/ECP1 level are in good agreement with the related experimental data. The binding energies of C2H2 to d8-metal fragments are computed to be ∼55 kcal/mol. The vinylidene complexes for Rh and Ir metals are calculated to be much lower in energy than the alkyne complexes. The alkyne-vinylidene rearrangement is possible to proceed exothermically through the intermediate hydrido-alkynyl complexes, 2 or 9. Detailed comparison is given about the geometries and relative energies on Rh and Ir isomers at the various level ab initio calculations with orbital analysis.