Relevance of the DFT method to study expanded porphyrins with different topologies

• Published in: Journal of computational chemistry Vol. 38; no. 32; pp. 2819 - 2828
• Main Authors: Torrent‐Sucarrat, Miquel, Navarro, Sara, Cossío, Fernando P., Anglada, Josep M., Luis, Josep M.
• Format: Journal Article
• Language: English
• Published: United States Wiley Subscription Services, Inc 15.12.2017
• Subjects: Aromatic compounds; aromaticity; Density functional theory; density functional theory methods; Dispersion; DLPNO‐CCSD(T); expanded porphyrin; Hückel; Mathematical analysis; Möbius; Porphyrins; Potential energy; spurious stationary points; Switches; Topology; expanded porphyrin; density functional theory methods; Möbius; DLPNO-CCSD(T); spurious stationary points; Hückel; aromaticity

Meso‐aryl expanded porphyrins present a structural versatility that allows them to achieve different topologies with distinct aromaticities. Several studies appeared in the literature studying these topological switches from an experimental and theoretical point of view. Most of these publications i...