Tunable aromaticity in bicalicenes
文献信息
Marcos Mandado, Nicolás Ramos-Berdullas
The unusual aromatic stability of cyclic bicalicene has been suggested to come from a tetraionic structure, where positive and negative charges are located on the cyclopropene and cyclopentadiene rings, respectively. Energetic, magnetic, geometric and electron delocalization analysis performed on a series of bicalicene derivatives, incorporating different electron donating and withdrawing groups, and electrically perturbed bicalicene structures provide additional proof of the role played by this tetraionic structure in the aromatic stability of bicalicene. In this work the aromatic stabilization is chemically and electrically tuned, enhancing or disrupting the electron delocalization and aromatic stability of the cyclopropene and cyclopentadiene rings by increasing or decreasing their corresponding charges. It is shown how the electron delocalization within these rings is similar to that of cyclopropene cation and cyclopentadiene anion for a perfect polarization of one electron.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










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