2024
DOI: 10.1002/chem.202303724
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Aromaticity in the Electronic Ground and Lowest Triplet States of Molecules with Fused Thiophene Rings

Edward Cummings,
Peter B. Karadakov

Abstract: Analysis of the variations of the off‐nucleus isotropic magnetic shielding, σiso(r), around thiophene, thienothiophenes, dithienothiophenes and sulflowers in their electronic ground (S0) and lowest triplet (T1) states reveals that some of the features of aromaticity and bonding in these molecules do not fit in with predictions based on the popular Hückel’s and Baird’s rules. Despite having 4n π electrons, the S0 states of the sulflowers are shown to be aromatic, due to the local aromaticities of the thiophene … Show more

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