Localized and Excimer Triplet Electronic States of Naphthalene Dimers: A Computational Study.

ABSTRACT: We perform DFT calculations with different hybrid (ωB97X-D and M05-2X) and double hybrid (B2PLYP-D3 and ωB2PLYP) functionals to characterize the lowest energy triplet excited states of naphthalene monomer and dimers in different stacking arrangements and to simulate their absorption spectra. We show that both excimer and localized triplet minima exist. In the former, the spin density is delocalized over the two monomers, adopting a face-to-face arrangement with a short inter-molecular distance. In the latter, the spin density is localized on a single naphthalene molecule, and different minima or pseudo-minima are possible, the most stable one corresponding to a slipped parallel arrangement. According to B2PLYP-D3 calculations, excimer minima are the most stable, in line with the indication

SUBMITTER: Martinez-Fernandez L 

PROVIDER: S-EPMC11767852 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature