A Gaussian-2 ab initio study of isomeric
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Yu-San Cheung; Wai-Kee Li
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Article
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1994
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Elsevier Science
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English
β 570 KB
By means of a geometry optimization at the MP2/6-3 lG(d) level, the CH302 radicals have been found to exist in five isomeric forms. In order of decreasing stabilities, they are: HO-CH-OH ( ) > 0-CH,-OH (2) > CH&-0 (3) > CH2-O-OH (4) > CHI OH-O (5). On the other hand, there are six CHpO$ isomers: HO-