Effect of size, charge, and spin state on Huckel and Baird aromaticity in [<i>N</i>]annulenes.

ABSTRACT: The Hückel and Baird rules provide a framework to understand the aromaticity of monocyclic π-conjugated molecules in their singlet ground state and lowest-lying triplet state, respectively, particularly in the context of [N]annulenes. According to Hückel's rule, a molecule in the ground state is aromatic if it contains 4n+2 π-electrons, while Baird's rule states that a molecule in the lowest-lying triplet state is aromatic if it contains 4n π-electrons, where n = 0, 1, 2, and so on. A previous study (J. Am. Chem. Soc. 2021, 143, 2403) examined the changes in the aromaticity of singlet ground-state [N]annulenes as the ring size increased from N = 12 to 66. However, no systematic investigation has yet been conducted for the lowest-lying

SUBMITTER: Van Nyvel L 

PROVIDER: S-EPMC11869322 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature