MO Studies of Configuration and Conformation (Ⅰ). Configuration and Conformation of Methyl Benzamidoxime

配置와 形態에 關한 分子軌道論的 硏究 (第1報). Methyl Benzamidoxime의 配置와 形態

  • Shi Choon Kim (Department of Chemistry, College of General Studies, Hanyang University) ;
  • Ikchoon Lee (Department of Chemistry, College of Science, Inha University)
  • 김시준 (漢陽大學校 敎養學部 化學科) ;
  • 이익춘 (仁荷大學校 理科大學 化學科)
  • Published : 1976.04.30


The configuration and conformation of methyl benzamidoxime have been studied from extended Huckel molecular orbital calculations.The results show that the E-configuration of the C=N double bond is favored compared with that of Z-configuration with the sp-conformation of the C-N bond rotamers, but Z-configuration is more stable with the ap-conformation of the C-N bond rotamers. The conformation of C-N bond with equal configuration of C=N bond and equal conformation of N-O bond, sp-form is favored, but the conformation of N-O bond with equal configuration and equal conformation of C-N bond ap-form is more stable. The major part of the stabilization energies can be accounted for by the electrostatic energies between the atoms involved.



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