The flip in the aromaticity of pentalene and naphthalene: the effect of dimerization and spin states
Abstract
-aromaticity in the triplet excited state. Interestingly, there is a reversal in the aromatic nature due to π-π stacking interactions existing in the dimer in the parallel orientation for both types of molecules in their singlet and triplet states. The slipped, crossed, and T-shaped dimers displayed more complex aromaticity patterns. The MICD and NICS analyses revealed considerable alteration in the electron delocalization and induced current patterns depending on the orientations and spin states, highlighting the importance of tuning aromaticity for potential applications in optoelectronics, photovoltaics, and spintronics.
Fields of Study & Subjects
Synthesis and Properties of Aromatic Compounds
Photochromic and Fluorescence Chemistry
Photochemistry and Electron Transfer Studies
Publication details
- Journal / source
- Physical Chemistry Chemical Physics
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 28
- Issue
- 22
- Pages
- 13394–13407
- Publication date
- 1 January 2026
- Language
- EN