Excited-State Aromaticity Reversals in Naphthalene and Anthracene.

ABSTRACT: Aromaticity reversals between the electronic ground (S₀) and low-lying singlet (S₁, S₂) and triplet (T₁, T₂, T₃) states of naphthalene and anthracene are investigated by calculating the respective off-nucleus isotropic magnetic shielding distributions using complete-active-space self-consistent field (CASSCF) wavefunctions involving gauge-including atomic orbitals (GIAOs). The shielding distributions around the aromatic S₀, antiaromatic S₁ (¹L_b), and aromatic S₂ (¹L_a) states in naphthalene are found to resemble the outcomes of fusing together the respective S₀, S₁, and S₂ shielding distributions of two benzene rings.

SUBMITTER: Karadakov PB 

PROVIDER: S-EPMC10108368 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature