Current time in Korea 00:36 Sep 23 (Wed) Year 2020 KCS KCS Publications
KCS Publications
My Journal  Log In  Register
HOME > Search > Browsing(BKCS) > Archives

Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 11, Number 5
BKCSDE 11(5)
May 20, 1990 

 
Title
Semiempirical MO Calculation of Hetero Atom Three-Membered Ring Compounds (Ⅰ) : N-Nitroso-aziridine, -oxaziridine, and -dioxaziridine
Author
Ki Woon Hwang
Keywords
Abstract
Fully optimized MNDO molecular orbital calculations are described for N-nitroso-aziridine (Ⅰ), -oxaziridine (Ⅱ), and -dioxaziridine (Ⅲ). The ground state geometries show the nonplanar configuration around the imino nitrogen. The nitroso group rotational energy barriers are 3.25, 0.43 and 1.18 kcal/mol for Ⅰ, Ⅱ and Ⅲ, respectively. Also the calculated aziridine ring inversion barriers are 3.98, 15.61 and 27.46 kcal/mol for Ⅰ, Ⅱ and Ⅲ, respectively.
Page
422 - 426
Full Text
PDF