THE ENTHALPIES OF FORMATION OF SUBSTITUTED METHYL RADICALS - A THEORETICAL CONTRIBUTION

被引：0
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作者：
LEROY, G
SANA, M
WILANTE, C
机构：
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1991年 / 74卷
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中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
It is shown that ab initio (MP4 = STDQ 6-31 + G** 2df parallel-to MP2/6-31G**) and semiempirical (isodesmic) enthalpies of formation of monosubstituted methyl radicals can be used in choosing the best values of the corresponding experimental data. Moreover, the enthalpies of formation of disubstituted methyl radicals are accurately evaluated using an appropriate isodesmic procedure.
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页码：37 / 45
页数：9
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