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.

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.

Flavone acetic acid 유도체의 생물학적 활성에 대한 이론적 연구

이갑용,이송은 대구효성가톨릭대학교 1997 연구논문집 Vol.55 No.2

The geometry optimizatoins of 1,4-pyrone derivatives those are taken as model compounds of calculation for flavone acetic acid (FAA) derivatives, have been carried out with AM1 method so as to study the biological activity. Molecular electrostatic potentials are obtained from the results of ab inito calculation at STO-3G level using the AM1 optimized geometry. It is shown that the position of minimal negative electro static potential is changed with substituent and the active site of FAA derivatives can be estimated from that position. Drug activity of FAA derivatieves can be explained with electrostatic potential value of 1,4-pyrone derivatives.

메탄올의 양성자 전달반응에 대한 연구

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.

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.

하악골에 발생한 거대한 cemento-ossifying fibroma의 치험례

이상철,권용대,이백수,김여갑,류동목,박종오 大韓顎顔面成形再建外科學會 2000 Maxillofacial Plastic Reconstructive Surgery Vol.22 No.1

The cemento-ossifying filbroma is a well-demarcated and occasionally encapsulated neoplasm composed of fibrous tissue that contains varying amounts of calcified tissue resembling bone, cementum, or both. The greatest number of cases are encountered during the third and fourth decades of life and there is a definite female predilection, with female-to-male ratios as high as 5 : 1 being reported. The mandible is involved far more than the maxilla, and 90 percent of all cases are located in the mandible. The mandibular premolar-molar area is the most common site. Radiographically, the lesion is most often well defined and unilocular. Depending on the amount of calcified produced in the tumor, it may appear as completely radiolucent : more often it shows varying degrees of radiopacity. Some lesions may be largely radiopaque with a radiolucent halo. On microscopic study, the tumor is composed of fibrous tissue of varying degrees of cellularity containing calcified material. This may be in the form of trabeculae of osteoid and bone or basophilic ovoid calcifications that resemble cementum-like material. Admixture of the two types of calcifications are commonly seen. On this case, large cemento-ossifying fibroma has grown in the mandible and this lesion was treated by complete surgical excision and posterior iliac bone graft. A review of literature and a report of a case of cemento-ossifying fibroma are presented.

이미다졸의 양성자 친화도에 미치는 치환기 효과에 대한 이론적 연구

李賢美,李甲龍 대구효성가톨릭대학교 자연과학연구소 1994 基礎科學硏究論集 Vol.1994 No.1

이미다졸 고리를 포함하는 lexitropsin에서, DNA minor groove 의 염기쌍(G-C Sequence)과 결합하는 부분인 치환이미다졸의 양성자 친화도를 확장분자궤도함수법으로 조사하였다. 그 결과 메틸이미다졸의 경우 염기중심 질소의 α 위치에 치환된 이미다졸이 N 에 치환된 이미다졸보다 양성자 친화도가 약간 더 크게 나타났으며 다른 치환이미다졸의 경우에는 N에 치환된 이미다졸이 α 우치에 치환된 이미다졸보다 양성자 친화도가 더 크게 나타났다. 예상한 바와 같이 이미다졸의 N에 전자를 미는기가 치환될 때 모두 양성자 친화도가 증가함을 알 수 있었다. The proton affinities of substituted imidazoles, relevant to the binding of lexitropsins that contain imidazole ring to the base pair(G-C sequence) of minor groove of DNA, are studied with the aid of EHT calculations. It is shown that proton affinity of imidazole substituted at position α to the basic nitrogen is slightly larger than that of imidazole substituted at N for the methylimidazole. Proton affinities of N-substituted imidazoles are found to be larger than those of imidazoles substituted at position α for a selected set of the other derivatives. As predicted the proton affinity increases when electron-donating group is attached at position N of imidazole.

아토피 피부염 치료 처방에 대한 方劑學的 考察

이상현,윤용갑 한국전통의학연구소 2006 한국전통의학지 Vol.15 No.1

In Oriental Medicine, Atopic dermatitis(AD) belongs to the category of the Naesun(奶癬), Taesun(胎癬), Taeryumchang(胎斂瘡), Eczema(濕疹), Seupchang(濕瘡) Samanpung(四彎風), Chimumchang(浸淫瘡). The Basic Prescriptions which have been used for treatment of Atopic dermatitis are saengryusamultang(生料四物湯), Onchungeum(溫淸飮), Seungmagalgeuntang(升麻葛根湯), Hoichunryangkyuksan(回春凉膈散), Doghengsan(導赤散), Pyungweesan(平胃散), Heungbangpaedoksan(荊防敗毒散), Goomigangharltang(九味羌活湯), Baekhotang(百虎湯), Gaegytang(桂枝湯), Yukmigihyuangtang(六味地黃湯). AD can divide three groups, Acute-Type, Semiacute-Type, Chronic-Type, according to it's condition. This study shows that it can be applicate Seungmagalgeuntang(升麻葛根湯), Hoichunryangkyuksan(回春凉膈散), Doghengsan(導赤散), Heungbangpaedoksan(荊防敗毒散), Goomigangharltang(九味羌活湯), Baekhotang(百虎湯), Gaegytang(桂枝湯) for treatment of Acute-Type, Pyungweesan(平胃散) for treatment of Semiacute-Type, and saengryusamu1tang(生料四物湯), Onchungeum(溫淸飮) for treatment of Chronic-Type.

Hammett Equation에 대한 理論的 硏究(제2보)

李甲龍 대구효성가톨릭대학교 1986 연구논문집 Vol.33 No.1

Quantum chemical calculations were carried out to analyze the Hammett's substituent constants theoretically for the substituted naphthalenes by means of HMO method. Hammett's σ-values have been theoretically proved to treat as the sum of formal charge and self atom polarizability. That is, the more these values increase, the more those ones increase. Namely, a linear relationship was shown in connection with these values and Hammett's substituent constants.

전해질 용액의 표면장력에 관한 연구

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.