F , Cl , Br ) . Validation of hybrid DFT methods
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منابع مشابه
Conformations and Barriers of Haloethyl Radicals (CH2XCH2, X ) F, Cl, Br, I): Ab Initio Studies
Radicals such as CH2XCH2, where X is a halogen, play an important role in the stereochemical control observed in many chemical reactions. To elucidate the origin of the stereoselectivity, we calculated the structures and potential energy surfaces of the haloethyl radicals (CH2XCH2, X ) F, Cl, Br, I) using ab initio quantum mechanics [HF, local MP2, DFT (both B3PW91 and B3LYP)]. We find that the...
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