Chemical Structure from Scientific Research

Cations 1 – 4 synthesized in this work ( a ) were selected on the basis of the calculated Gibbs energy differences, Δ G , between tropylium and the Dewar tropylium forms of (CH) 7 + , Naph , Phen , 1 – 4 and a series of derivatives of 2 (B3LYP(GD3BJ)/6-31G(d)/CH 2 Cl 2 ) ( b ). The most overcrowded derivative, 4 , is predicted to lose aromaticity in favour of relieving strain by rearranging to its Dewar tropylium form.

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