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KMID : 1059520110550030405
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Journal of the Korean Chemical Society
2011 Volume.55 No. 3 p.405 ~ p.411
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Computational Investigation of Isomeric and Conformeric Structures of Methyl Fluoroperoxide and Fluoromethyl Fluoroperoxides
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Lee Kyoung-Min
Sung Eun-Mo
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Abstract
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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, and the vibrational frequencies were calculated. The most stable conformer of 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 , and 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 , but the structural parameters are almost independent of the number of fluorine atoms in methyl group.
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KEYWORD
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fluoromethyl fluoroperoxide, methyl fluoroperoxide, isomers of methyl fluoroperoxide
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