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Acta Chimica Sinica ›› 2007, Vol. 65 ›› Issue (9): 841-846. Previous Articles Next Articles
Original Articles
阿布力克木•克热木
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Ablikim Kerim
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Topological resonance energy (TRE) and bond resonance energy (BRE) methods were applied to all the open structure isomers (both cations and anions) of C36CH2 to investigate their aromaticity. The calculations show that stabilities of C36CH2 isomers are closely associated with the BRE of D6h and D2d cages. Among the D6h and D2d isomers of C36, the most stable isomers are those with the CH2 added to the 5-5 bond. C36CH2 cations have antiaromaticity with negative resonance energy, whereas C36CH2 anions have aromaticity with positive resonance energy. It was theoretically predicted that polyvalent anions of C36CH2 had high stability and aromaticity.
Key words: topological resonance energy method, bond resonance energy, aromaticity, C36, C36CH2
Ablikim Kerim. Study on the Aromaticity of All Possible C36CH2 Isomers[J]. Acta Chimica Sinica, 2007, 65(9): 841-846.
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