Journal of the Korean Chemical Society (대한화학회지)

Korean Chemical Society (대한화학회)
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Molecular Orbital Consideration of the Conformation and Biological Activities of Medical Drug, N,N-Diethyl-m-toluamide

양자역학 이론에 의한 의약품 N,N-디메틸-m-톨루아미드의 분자구조와 약리효과에 관한 연구

  • Kim, Ui Rak (Department of Chemistry and Biochemistry, Catholic Medical College) ;
  • Seo, Bae Seok (Department of Chemistry and Biochemistry, Catholic Medical College) ;
  • Lee Myung Jae (Department of Chemistry and Biochemistry, Catholic Medical College)
  • 김의락 (가톨릭대학 의학부 화학. 생하학교실) ;
  • 서배석 (가톨릭대학 의학부 화학. 생하학교실) ;
  • 이명재 (가톨릭대학 의학부 화학. 생하학교실)
  • Published : 1975.08.30
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Abstract

N,N-Diethyl-m-toluamide is the active ingredient in insect repellant against malaria mosquito. It is remarkable that if the methyl group is in either of the other isomeric positions(ortho or para) the compound is ineffective as an insect repellant. Semiempirical quantum mechanical treatment are applied to these molecules to explain the difference, using the extended Huckel theory, the theoretical predictions for the preferred conformation are compared with experimental results.

N,N-디에틸-m-톨루아미드 분자는 malaria 모기에 대한 방충제로서의 효력이 있지만 메틸기가 오르토나 파라 위치에 있는 이성질체들은 그러한 효능이 없다. 반 실험적 양자역학 이론인 확장 Huckel 이론을 사용하여 이들 분자들의 형태를 계산하고 상기의 차이점을 이론적으로 설명하고 실험결과와 비교하였다.

Keywords

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