Many research groups have taken interest in the nature of π-electron bonding, and the extent of aromatic character in large Hückel and Möbius [4<i>n</i>+2] and [4<i>n]</i> annulenes. The overarching goal of this research is to computationally characterize a stable, neutral, Möbius aromatic hydrocarbon that is more stable than its Hückel counterpart. Various mono- and dimethylated conformers and isomers of [12]-, [14]-, and [16]annulene were studied using DFT (M06-2X/6-31G*) in order to search for preferential stabilization of Möbius minima and transition states. For at least one [16]annulene configuration, the lowest energy mono-methylated system may be a weakly aromatic Möbius molecule.

Computational analysis of monomethylated and dimethylated Hückel and Möbius [12]-, [14]-, and [16]annulenes

249th National Meeting (2015)

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