Current time in Korea 13:48 Oct 25 (Sun) Year 2020 KCS KCS Publications
KCS Publications
My Journal  Log In  Register
HOME > Search > Browsing(JKCS) > Archives

Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 22, Number 4
JKCSEZ 22(4)
August 20, 1978 

 
Title
MO Studies on Nicotine (Ⅰ)

니코틴의 배치와 형태에 관한 분자궤도론적 연구 (제1보)
Author
Ikchoon Lee, Dong Hwan Park

이익춘, 박동환
Keywords
Abstract
니코틴과 그 양성자 부가물의 배치 및 형태를 분자궤도론으로 EHT와 CNDO/2방법을 써서 연구하였다. 가장 안정한 형태는 피롤리딘 고리가 280˚회전된 꼴임을 알았으며 이것을 콘쥬게이션, 정전기적 및 입체효과로서 설명하였다. 양성자의 부가는 피리딘 고리에 일어나며 일종의 π-착물이 형성됨을 알았다.

Configuration and conformation of nicotine and its protonated form have been studied by MO theoretically using EHT and CNDO/2 methods. The form with angle of rotation θ = 280˚ of pyrrolidine ring was shown to be most stable and this was interpreted in terms of conjugative, electrostatic and seric effects. It was predicted that protonation occurs on the nitrogen atom of pyridine ring and forms a π-complex.

Page
195 - 201
Full Text
PDF