Bending versus Twisting Acenes - A Computational Study.

European J Org Chem · 2021 · PMC8597036 · PMID 34819798

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a clear trendno p-value reported

[2] The NICS calculations show a clear trend: as the degree of bending increases, NICS measured with the probe positioned 1 Å above the convex molecular plane ( i. e ., NICS(1)) increases with increasing bend (Figure 9 ), and it does so to a larger extent for the longer acenes (from 30 % in naphthalene to 60 % in pentacene).

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