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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 18, Number 4
JKCSEZ 18(4)
August 20, 1974

Title	The Synthesis, NMR Sepectrum and MO Theoretical Studies on MBBA and EBBA MBBA와 EBBA의 합성 NMR 스펙트럼과 분자궤도함수론적 연구
Author	U. R. Kim, M. S. Jhon, U. S. Kim, Y. B. Chae 김의락, 전무식, 김운섭, 채영복
Keywords
Abstract	합성한 MB BA0와 EBBA의 NMR spectrum 의 분석결과로 N-(p-methoxy benzylidene)-p-n-butylaniline(MBBA)dhk N-(p-ethoxy benzylidene)-p-n-butylaniline(EBBA)분자내의 p-n-butylaniline의 벤젠핵과 분자내의 다른 이중결합 사이에 conjugation이 일어나고 있지 않음을 발견하였으며 이 벤젠핵은 분자 방면으로부터 이탈되어 있다는 결론과 분자궤도 계산겨로가 벤젠기가 평면에서 30도 이탈되어 있을 때 minimum energy conformation을 지님을 알았고 이는 NMR 분석결과와 잘 일치하였다. By means of NMR spectrum analysis of the synthesized MBBA and EBBA, it has been found that benzene rings of p-n-butylaniline in both MBBA and EBBA molecules do not conjugate with the central double bond and the benzene ring is twisted from molecular plane of N-(p-methoxy or ethoxy benzylidene) group. And as a result of MO studies, the minimum energy conformation is found for the conformation of 30˚ twisted angle. One sees reasonable agreement between theory and experiment.
Page	239 - 243
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