【摘 要】
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The intramolecular radical anion cycloadditions of a series of bis(enones)have been explored by DFT(U)B3LYP computational method in conjunction with the 6-311+G(d,p)basis sets.The calculational result
【机 构】
：
School of Chemistry and Chemical Engineering,University of Chinese Academy of Sciences,No. 19A,YuQua
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The intramolecular radical anion cycloadditions of a series of bis(enones)have been explored by DFT(U)B3LYP computational method in conjunction with the 6-311+G(d,p)basis sets.The calculational results show that the chain length between the two C=C double bonds of the bis(enones)has dramatic effect on the cycloaddition products.The intermediates of the cycloadditions of the bis(enones)with the chain length of three carbons(3-C),four carbons(4-C)and five carbons(5-C)contain 5-membered,6-membered and 7-membered rings,respectively.The energy barriers of the following formation of a 4-membered ring([2+2])are much lower than that of a 6-membered ring([4+2])for the reactants 3-C and 5-C,indicating that the [2+2] cycloaddition products are the main products for 3-C and 5-C.However,the situation for 4-C is inverse,giving the [4+2] cycloaddition product as the main product.
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