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朴柄珏,李武相,郭永佑 慶北大學校 1976 論文集 Vol.21 No.-
二中心 Hu‥ckel法을 使用해서, 筆者들은 amine의 alkyl 置換體, 1次, 2次, 3次 amine과 glycine, alanine, valine의 結合에너지 및 電子密度를 計算했다. 그 結果 amine에 alkyl基가 置換될 수록 amino酸과 peptide結合 形成이 어려웠다. 그리고 amine에 alkyl基간 置換에 따른 電子效果도 볼 수 있었으며 amino酸 간의 peptide 結合에서 생기는 化合物의 容易度를 짐작 할 수 있었다. 그러므로 σ 電子密度에 依해서 peptide 結合의 反應 mechanism을 짐작할 수 있었다. Two-Center Hu‥ckel M.O. method is used to calculate σ-bond energies, and σ-electron densities for alkyl substituted amines, pri-amine, sec-amine and t-amine, also glycine, alanine and valine amino acids. It is concluded that in the peptide bone formation the more alkyl group substituted amines with previous mentioned amino acids make more difficult. And it could be known the electron inductive effects in the alkyl substituted amines. By comparing σ-electron densities the facility of reaction with two amino acids and reaction mechanism could be predicted.
多環芳香族炭化水素類에 의한 화학발암의 양자생화학적 해석
朴柄珏,都聖鐸,徐萬哲 嶺南大學校附設 基礎科學硏究所 1986 基礎科學硏究 Vol.6 No.-
The interaction of polycyclic aromatic hydrocarbons (PAH) with deoxyrkbonucleic acid(DNA) were studied by means of extended Huckel method. Assuming that the formation of a loose molecular complex between each PAH and DNA is the first step of chemical carcinogenesis, the plausible orientation of the complex formed between the PAH and the the adenine-thymine pair or the guanine-cytosine was figured out. On the basis of the most probable orientation, the charge transfer quantities of the DNA bases (A-T pair and G-C pair) and PAH complexes were calculated and compared with carcinogenicity. It was found that the parallel relationship between charge transfer quantity of the G-C pair and PAH complex and carcinogenicity exists, but not between that of the A-T pair and PAH complex and carcinogenicity. Thus, the interaction of the G-C pair with the carcinogens seems to play an important role in the carcinogenesis.
親電子性 芳香族 置換反應의 轉移狀態에 關한 理論的 硏究
朴柄珏,郭庚度,宋寧大 嶺南大學校 基礎科學硏究所 1991 基礎科學硏究 Vol.11 No.-
The transition state for electrophilic aromatic substitution was estimated by EHMO and CNDO/2 method. The transition state has been found to be δ-complex like model rather than π-complex like model for the substitution of a hydrogen in benzene with both proton and brominum ion. The electronic energies of δ-complex like models revealed the parallelism between the observed rate constant and the number of the substituted methyl groups in benzene. Consequetly, it can be generally thought that electrophilic aromatic substitution proceeds via δ-complex like model.
朴潤烈,金鎬順,朴柄珏 嶺南大學校附設 基礎科學硏究所 1981 基礎科學硏究 Vol.1 No.-
The interactions of various carcinogens, such as polyaromatic hydrocarbons, dimethylaminoazobenzene(DAB) and its derivatives and benzacridines with deoxyribonucleic acid(DNA) were investigated by means of second-order perturbation method. The most probable orientations of molecular complex between DNA-base pairs and carcinogen were defermined by the quantity of charge transfer from adenine-thymine pair (A=T pair) to carcinogen and from Guanine-Cytosine pair (G≡C) to carcinogen. It was found that the quantity of charge transfer from thymine part of A=T pair to carcinogen was considerably larger than that from guanine part of G≡C pair to carcinogen. A good parallelism was alos found between the quantity of charge transfer and experimenental carcinogenic activity.
산촉매 하에서 [Co(NH₃)₄(C₂O₄)]+ 와 Fe(Ⅱ)와의 산화-환원 반응에 대한 반응속도와 메타니즘
朴柄珏,林周相,姜成九 嶺南大學校附設 基礎科學硏究所 1988 基礎科學硏究 Vol.8 No.-
Kinetic study was carried out for the redox reaction of [Co(NH₃)₄(C₂O₄)]+ with Fe(Ⅱ) in acidic solution by UV/vis-spectrophotometric method. It has been found that the reaction order for H+ catalyst is the first order in lower H+ concentration range than 0.5mol/ℓ, while second order in the higher one than 0.5mol/ℓ. This redox reaction system is first order with respect to each of the two substracts. Accordingly overall reaction was the third and forth order. It was found that the H+ act as the first order, the values of rate constant, ΔH? and ΔS? is 2.2079×10 ? ℓ²·mol?. sec?, 13.40Kcal/mol and -17.33e. u., and H+ act the second order, these values is 2.4490×10? ℓ³·mol?·sec?, 15.39Kcal/mol and -20.60 e. u., respectively. The result of EHMO calculation appears to be the preferred trigonal bipyramidal intermediate. On the basis of kinetic data and EHMO calculation, we suggest that the redox reaction system proceed via innersphere mechanism.
Aflatoxin류의 발암활성 영역 결정과 그들의 상대적 활성
朴柄珏,孫觀銖,宋寧大 嶺南大學校 基礎科學硏究所 1992 基礎科學硏究 Vol.12 No.-
The most stable stuructures of aflatoxins known as toxins cauing Turkey X disease(1962) were determined by molecular mechanics method. The carcinogenic region of aflatoxins were determined and calculated their indices by means of Extended Hukel method. The 1,2,3,and 4 position forming trans butadiene frame in the aflatoxins reconfirmed to be carcinogenic region, previous tentatively trans 1,2,and 4 region. The LUMO π-eletron densities of the trans-1,2,3,and 4 positions were calculated and found to be over critical value 1.0. It was found that carcinogenic activity is in other of M₁> ?? >P₁>B₁>M₂>G₁> ?? >GM₁>G₂>B₂.
朴柄珏,李文煥 嶺南大學校附設 基礎科學硏究所 1985 基礎科學硏究 Vol.5 No.-
Quantum mechanical calculations for various aromatic amines, and amino azo dyes were carried out to investigate the relationship between their electron state and mutagenic activity. The sum of densities in lowest unoccupied molecular orbital (LUMO) at the 1,2 and 4-positions forming transburadiene framework in molecule (??) were found to relate to the mutagenic activity. Therefore, the compounds which are over 0.5 in the value of (??) were found to be mutagenically active. Accordingly, we suggest that the 1,2 and 4 sites forming transbutadiene frame in a molecule play an important role for explaining the mutagenic activity and exploring the mechanism of carcinogenesis.
朴柄珏 慶北大學校 1976 論文集 Vol.21 No.-
압력에 따른 반응속도가 ΔV^≠에 좌우된다는 셋이론을 比較檢討함으로써 빈도인자의 성질과 ΔV^≠의 성질에 관해서 논의 하였다. The theories on the effect of pressure on rate constant have been suggested by Eyring, Hamman, and Laidler, independently. The characteristics of ΔV^≠, activation volume, and A, frequency factor, are examined by comparison of the above three theories.
황, 산소 및 질소 헤테르 고리화합물의 방향족 치환반응성에 관한 분자궤도론적 해석
朴柄珏,金鎬順,徐萬哲 嶺南大學校附設 基礎科學硏究所 1986 基礎科學硏究 Vol.6 No.-
The electrophilic substitution reascivities were invesitigated for sulphur-, oxygen-, and nitrogen-containing aromatic compounds by simple Huckel MO method, separatively. It was found that electrilic reactivity index, S??, for sulphur-containing aromatic compound was related in parallel with the experimental partial rate factor contant, σ+. The reactivities of each position are predicted for the same type of hetero compounds in which N or O atom is substituted for S atom on the basis of observed good parallelism between the S?? and the σ+ for the sulphur-containing aromatic compounds.