【摘 要】
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The structures and stability of [6]12-n[5]ncyclacenes and the metallotubes X@[6]12-n[5]ncyclacenes(X=Sc,Sc2C2 and Sc3N)(n=2,4 and 6)have been investigated u
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The structures and stability of [6]12-n[5]ncyclacenes and the metallotubes X@[6]12-n[5]ncyclacenes(X=Sc,Sc2C2 and Sc3N)(n=2,4 and 6)have been investigated using density functional theory B3LYP method.Calculated results show that the five-membered rings in the lowest-energy structures of [6]12-n[5]ncyclacenes(n=4 and 6)form two and three pentalenes,respectively.The lowest-energy structure of {Sc@[6]10[5]2cyclacenes}+ is that the two five-membered rings form a pentalene and Sc bonds with the pentalene via four Sc-C bonds.The most stable structure of Sc2C2@[6]8[5]4cyclacenes and Sc3N@[6]6[5]6cyclacenes can be thought of as Sc2C2 and Sc3N are put into the lowest-energy structures of [6]8[5]4cyclacenes and [6]6[5]6cyclacenes,respectively,of which the Sc atom bonds to the pentalenes.Herein,a family of novel species containing pentalenes was obtained.
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