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2,3-Disubstituted-1,4-diaza-1,3-butadiene류의 Diels-Alder반응에 대한 Ab initio 연구(Ⅰ):(Z,Z)-이성질체
이갑용 대구효성가톨릭대학교 1998 연구논문집 Vol.58 No.2
Ab initio calculations have been performed on several 2,3-disubstituted-1,4-diaza-1,3-butadiens with electron donating and withdrawing substituents. The results obtained have been used to explain both normal and inverse electron demand Diels-Alder reactions by the FMO(Frontier Molecular Orbita1) theory. It is shown that the electron-donating substituents lead to the normal electron demand reactions and the electron-withdrawing substituents lead to the inverse electron demand reactions.
이갑용 대구효성가톨릭대학교 1998 연구논문집 Vol.58 No.2
The reaction between O-·and CH₃OH have been studied using ab initio method. Geometry optimizations were carried out at the DFT(Density Funtional Theory) level with the 6-31+G(d) basis set for the reactants, products, complexes and TS related in the reaction. The frequencies were also calculated to estimate zero-point correction and to confirm true minima for the compounds. It is shown that the density finctional energy barrier is 2.6kcal/mol for the reaction of production HO·and CH₃O- as products. The reaction enthalpy is found to be -4.3kcal/mol for that reaction.
산소원자라디칼음이온과 메탄올의 반응에 대한 이론적 연구(I)
이갑용 대구효성가톨릭대학교 1997 연구논문집 Vol.56 No.2
The reaction between O-·and CH3OH have been studied using ab initio method. Geometry optimizations were carried out at the DFT(Density Funtional Theory) level with the 6-31+G(d) basis set for the reactants, products, complexes, and TS related in the reaction. The frequencies were also calculated to estimate zero-point correction and to confirm true minima for the compounds. It is shown that the density functional energy barrier is 4.8kcal/mol for the reaction of producing HO- and ·CH2OH as products. The reaction enthalpy is found to be -7.3kcal/mol for that reaction.
Hammett Equation에 대한 理論的 硏究 (제3보)
李甲龍 대구효성가톨릭대학교 1987 연구논문집 Vol.35 No.1
Quantum chemical calculations were carried out to analyze the Hammett's substituent constants theoretically for the substituted benzenes by means of LCAO MO method. It has been found that there exists a linear relation between the sum of formal charge and self atom polarizability, σx', which is theoretical substituent constant and the observed Hammett σ-values. That is, the more these values increase, the more those ones increase.
李甲龍 대구효성가톨릭대학교 1989 연구논문집 Vol.39 No.1
The surface tensionof aqueous electrolyte solutins of KBr, KI, KBrO₃have been measured over a fairly dilute range of concentration. The results showed that the surface tension decrease at first with the increase of concentration and passing the minimum, the surface tension starts to increase, but the results could not be seen in nonelectrolyte solutions. The theoretical surgace tensions calculated from the correlation between concentration and surface tension obtained by means of least square method are in good agreement with experimental results below 0.0007mol/l. And Ethanol as surfactant decrease surface tension at every concentraton adopted in this study.
Vinylcyclohexne의 異性質化反應에 關한 分子軌道論的 硏究
李甲龍 울산과학대학 1984 연구논문집 Vol.9 No.1
확장 Hu¨ckel 法을 使用하여 Vinylclohexene의 여러 異性體의 에너지를 구하고 population analysis를 행하였다. 그 結果 全電子에너지로 염기촉매하에서 生成物中의 異性體에 대한 相對的인 量을 說明할 수 있었으며 frontier electron density를 計算하여 Vinylclohexene의 異性質化 반응기구를 예측하였다. The extended Hu¨ckel calculations on various isomers of 4-vinycyclohexene have been carried out. Total electron energy in various MO quantities was used to explain the Mole % of product of the base-catalyzed isomerization of 4-vinylcyclohexene and also the Mulliken population analysis has been carried out. It has been shown that the results of analysis are in agreement with those of experiment. It was also possible to predict the mechanism of the isomerization for 4-vinylcyclohexene with help of the calculated frontier electron density.
Spirooxazine과 그 유도체들중 6-Nitrospirobenzooxazine의 Photomerocyanine에 관한 PM3 연구
이갑용,송영대 대구효성가톨릭대학교 자연과학연구소 1998 基礎科學硏究論集 Vol.12 No.-
Semiempirical PM3 quantum chemical calculation were carried out for the spirooxazine and its derivatives and for the merocyanine-form four isomer of 6-nitrospirobenzooxazine(2H-1-benzo-oxazine-2-2'-indoline) to reveal the thermal back reaction of the photochromic spirooxazine. The correlation was investigated between C and O of spirooxagine and its derivatives by PM3(Parametric Method 3)method. The bond length of C-O for spirooxazine and its derivatives is decreased with substituting donating group. It was found that a good relationship exists between the bond length of C-O forspirooxazine and its derivatives and the calculated quantum chemical quantities, binding energy(Ebind), enthalpy of formation(H?), dipole moment(μ o), and difference between HOMO and LUMO energy(△E) for spirooxazine and its derivatives and for the merocyanine-form four isomer of 6-nitrospirobenzooxazine. Key words : Spirooxazine Enthalpy of formation, Dipole mement, Binding energy
Vinylcyclohexene의 異性質化反應에 關한 分子軌道論的 硏究
李甲容 대구효성가톨릭대학교 1985 연구논문집 Vol.31 No.1
The moleclar orbotal teory was applied to the isomerization of vinylcyclohexene. The various MO quantities were calculated for vinylcyclohexene isomers by extended Huchkel method. Total electron energy in various Mo quantities was used to explain the Mole % of prodct of the base-catalyzed isomerization of vinylcyclohexene. It has been shown that the results of analysis are in agreement with those of experiment. The mechanism of the isomerization for vinylcyclohexene was explained satisfacotry with the calculated frontier electron density.