• Bulletin of the Korean Chemical Society
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• 제23권9호
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• pp.1241-1255
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• 2002

Series of m- and p-substituted benzyl derivatives of pyrrole, tetramethyl 1-benzyl-3a,7a-dihydroindole-2,3,3a,4-tetracarboxylate, and trimethyl 1-benzylindole-2,3,4-tricarboxylate were prepared and their 13C NMR spectra were obtained in 0.1 M solutions of chloroform-d. Both single substituent parameter and dual substituent parameter analyses were carried out to correlate the substituent chemical shifts. The ${\beta}$ carbon of the indole series showed the most profound substituent effect dependence as well as the best correlation. The results are explained by the hyperconjugation of the benzyl methylene group.

• Bulletin of the Korean Chemical Society
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• 제7권4호
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• pp.321-323
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• 1986

• Bulletin of the Korean Chemical Society
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• 제21권1호
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• pp.49-55
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• 2000

A series of m-, and p-substituted phenyl 2-thiophenecarboxylates and benzoates was prepared by the reaction of the corresponding acyl chlorides and phenols. Their $^1H$ and $^{13}C$ NMR chemical shifts were analyzed using single substituent parameter (S SP) and dual substituent parameter (DSP) methods. The relative aromaticity index of thiophene was estimated to be 0.92 from the plot of the chemical shift of the carbonyl carbons of the thienoyl esters against chemical shift of the carbonyl carbons of the benzoyl esters.

• 농약과학회지
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• 제6권4호
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• pp.231-243
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• 2002

자유 에너지 직선관계(LFER)를 위시하여 약효와 잔류 지속성은 물론, 전이상태 착물을 모방하기 위한 농약들의 가수분해 반응 메카니즘과 그 필요성에 대하여 논의하였다. 또한, 정량적인 구조-활성상관(QSAR) 기법을 활용하여 새로운 농약을 탐색하고 개발하는데 있어서 생물활성을 구체적으로 이해하기 위하여 양자 약리학적 파라미터를 포함한 전자효과, 입체효과 및 소수성 효과 등의 설명 인자들과 그 활용 연구 사례 그리고 새로운 농약의 개발 과정에 대하여 간략하게 요약하였다.

• Bulletin of the Korean Chemical Society
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• 제17권11호
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• pp.1056-1061
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• 1996

Solvolysis rates of 1-(4-methoxyphenyl)-l-phenyl-2,2,2-trifiuoroethyl chloride (1) and 1-(4-methoxyphenyl)-1-phenylethyl chloride (2) were measured in a variety of aqueous binary solvents, and the solvent effect was treated with the Grunwald-Winstein equation. The solvent effect on the solvolysis of 1 failed to give a single linear correlations using the ordinary Y or YCl, but exhibited the wide split pattern which could not be related to the solvent nucleophilicity. The improved correlations with YBnCl and extended dual-parameter treatment, log (k/k0)=mYCl+hI (mΔYΔ), were observed for the solvolysis of 1. These results suggest that the incipient cationic charge in the solvolysis of 1 is delocalized strongly into the aryl-rings in the transition state. While the solvent effect on the solvolysis of 2 is better correlated with Y or YCl than YBnCl but the linearity is not satisfactory. The correlation is comparably improved by the use of the extended Grunwald-Winstein equation, log (k/k0)=0.81YCl+0.26NOTs (R=0.994, SD=±0.12), indicating the cationic charge of reaction center of 2 was localized mostly in the transition state.

• 대한화학회지
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• 제29권3호
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• pp.277-282
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• 1985

N-benzylideneaniline 유도체의 C-phenyl group 파라위치에 치환기가 변화함에 따라 imidoyl양성자의 화학적 이동 (H${\alpha}$-SCS)에 미치는 자유에너지 직선관계(LFER)를 검토하기 위하여 치환기별 H$_{\alpha}$-SCS와 ${\sigma}$,${\sigma}^+$, ${\sigma}_I$,${\sigma}_R$, F 및 R등의 여러가지 자유에너지 관계 파라미터를 Hammett, Okamoto-Brown식과 그리고 Taft, Swain-Lupton의 DSP식에 적용한 바, 2.8∼3.2의 섞임계수(blending coefficient values, ${\lambda}$)값을 얻음으로써 공명효과(R)가 유발효과(I)나 장효과(F)보다 H_${\sigma}$-SCS에 크게 영향을 미친다는 사실을 알 수 있었으며 Swain-Lupton의 식으로 구한 %R = 66.6 and %F = 33.4의 값으로 부터 H$_{\sigma}$-SCS에 미치는 공명효과(R)와 장효과(F)의 비가 2:1이라는 정량적인 관계를 알았다.