π-Ring currents in doped coronenes with nitrogen and boron: diatropic–paratropic duality
文献信息
Inmaculada García Cuesta, Barnaby Pownall, Stefano Pelloni, Alfredo M. Sánchez de Merás
The change in the electronic structure of coronene upon doping with nitrogen or boron has been theoretically studied by means of its magnetic properties and magnetic field induced current density maps. The addition of two atoms of nitrogen or boron to the central ring of coronene causes a drastic variation in the delocalization of π-electrons, which does not depend on its nature but instead on its position. Then, doping in the para position makes coronene more aromatic while doping in the meta position makes it to become antiaromatic. The magnetic behavior of the pristine molecule is characterized by two concentric currents flowing in opposite senses that are converted into hemi-perimetric currents in the ortho and meta isomers, so dividing the molecule into aromatic and antiaromatic regions. The paratropic and diatropic ring currents of the coronene moiety may, therefore, be modulated through the position of the heteroatom and, consequently, also the localized/delocalized behavior.
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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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