화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.113, No.50, 13964-13971, 2009
Theoretical Studies on the Structures and the Aromaticity for Condensed Cyclobutadienoids Series: The Combination of Kekule Structures
The structures and aromaticity of a series of condensed cyclobutadienoids were investigated by ab initio molecular orbital and density functional methods. A boat-type structure was found to be the most stable for all cyclobutadienoids except butalene, and the structures could also be predicted from I simple combination of asymmetric Kekule Structures. There were found to be three types of stable Structure for cyclobutadienoids (C2nH4) In the case of 2n = 6m (m = 1, 2,..), the structure Consists Of it Succession of six-membered pi-resonance 6110 units, while for 2n - 4 = 6m, the structure is an assembly of six-membered pi-resonance ring units with two "double-bonds" in the center or at the ends of the structure In all other cases, the Structures are of symmetric Kekule type The aromaticity for each ring was obtained oil the basis of the index of deviation front aromaticity. Although all compounds examined here (except for butalene) showed anti- or nonaromatic nature in the whole molecule, the six-membered ring units ill some molecules had an aromatic nature similar to that of butalene.