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• W2516476987 abstract "Computational analyses of the tris(3,4-dimethylenecyclobuteno)benzene molecule indicate that the absence of the equivalent of a HOMO of an etheno group between the internal carbon atoms of the annelating butadieno groups is mainly responsible for the relatively weak cyclohexatriene-like fixation in the central benzene ring. To increase the extent of C–C bond-length alternation in the benzene moiety, two strategies of modification of the annelating groups are proposed to make the presence of the equivalent of a HOMO of an etheno group between the internal carbon atoms of the annelating butadieno groups. The first is to introduce a π-electron-donating heteroatom/group to form a five-membered ring with the annelating butadieno groups (model I). The extent of bond-length alternation could be tuned by the choice of the heteroatom/group in model I. The second is to coordinate with transition-metal groups, such as the irontricarbonyl groups, for the annelating butadieno groups (model II). Computational results predict that molecules generated by using these two strategies could form strong cyclohexatriene-like fixation of the double bonds in the central benzene ring." @default.
• W2516476987 created "2016-09-16" @default.
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• W2516476987 date "2016-08-11" @default.
• W2516476987 modified "2023-09-28" @default.
• W2516476987 title "Tris(3,4-dimethylenecyclobuteno)benzene Derivatives with Enhanced Carbon-Carbon Bond-Length Alternation in Annelated Benzene" @default.
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• W2516476987 doi "https://doi.org/10.1002/ejoc.201600731" @default.
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