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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 55, Number 3
JKCSEZ 55(3)
June 20, 2011 

 
Title
Computational Investigation of Isomeric and Conformeric Structures of Methyl Fluoroperoxide and Fluoromethyl Fluoroperoxides

Methyl fluoroperoxide와 fuoromethyl fluoroperoxides의 conformers와 isomers 구조에 대한 이론연구
Author
Kyoung Min Lee, Eun Mo Sung*

이경민, 성은모*
Keywords
fluoromethyl fluoroperoxide, methyl fluoroperoxide, isomers of methyl fluoroperoxide , fluoromethyl fluoroperoxide, methyl fluoroperoxide, isomers of methyl fluoroperoxide
Abstract
Methyl hydro-peroxide의 methyl group과 O-H에 F를 치환 시킨 fluoromethyl fluoroperoxide(CHnF3-nOOF)의 안정한 conformers와 isomers에 대하여 MP2/6-311G(d,p) 방법과 B3LYP/6-311++G(d,p) 방법으로 최적화 계산을 수행하였고 vibrational frequencies를 구하였다. CH3OOF와 CH2FOOF, CHF2OOF, CF3OOF 분자 모두 가장 안정한 형태는 skew 구조로 나타났으 며 CH3OOH와 비교할 때 대단히 짧은 O-O 결합길이를 갖는다. Trans, cis conformers의 경우 skew 형태보다 8-12 kcal/mol 정도 높은 에너지를 갖으며 O-O 결합길이는 훨씬 길어진다. CH2FOOF, CHF2OOF, CF3OOF 분자들은 methyl group의 F에 의한 induction 효과로 짧은 C-O 결합길이를 갖고 O-F 결합길이는 길어지나 치환된 F 원자의 수에 따른 구조변화는 그리 크지 않다.

The ab initio calculations for fluoromethyl fluoroperoxides have been carried out using MP2/6-311G(d,p) and B3LYP/6-311++G(d,p) method. The structural optimizations were performed for several isomers and conformers of methyl fluoroperoxide, CH3OOF and the vibrational frequencies were calculated. The most stable conformer of CH3OOF is skew form and has fairly short O-O bond distance. The trans and cis conformers have 8-12 kcal/mol higher energies than skew form and the other isomers are very unstable. The structures of CH2FOOF, CHF2OOF and CF3OOF are also optimized and vibrational frequencies were calculated. These molecules also have skew forms as the lowest energy conformers. The O-O bond distances are longer and C-O bond distances are shorter than CH3OOF, but the structural parameters are almost independent of the number of fluorine atoms in methyl group.

Page
405 - 411
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