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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 20, Number 2
JKCSEZ 20(2)
April 20, 1976 

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

배치와 형태에 관한 분자궤도론적 연구 (제1보). Methyl Benzamidoxime의 배치와 형태
Author
Shi Choon Kim, Ikchoon Lee

김시준, 이익춘
Keywords
Abstract
Methyl benzamidoxime의 C=N 결합에 의한 configuration 과 N-O 및 C-N 결합에 대한 conformation 에 관하여 확장 Huckel 분자궤도법 계산을 실시하였다. 계산 결과는 C-N 결합의 conformation이 sp-형이면 E-configuration이 Z-configuration보다 더 안정하다. ap-형이면 Z-configuration이 더 안정하다. C=N 결합의 configuration과 C-N 의 conformation이 같으면 N-O의 conformation이 ap-형인 것이 더 안정하다. 이 안정화 에너지의 대부분은 정전기적인 원자간에 힘에 기인하는 것임을 밝혔다.

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.

Page
111 - 117
Full Text
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