The electron density vs. NICS scan: a new approach to assess aromaticity in molecules with different ring sizes
Literature Information
Cina Foroutan-Nejad, Shant Shahbazian, Parviz Rashidi-Ranjbar
The influence of electron density on the magnitude of non-nuclear magnetic shielding, NICS, is studied in detail by scanning the electron density vs. NICSzz (the out-of-plane component of NICS). This study sheds new light on the role of electron density on the magnitude of NICS. Scanning the electron density vs. NICSzz not only helps to discriminate the electronic ring currents operative in aromatic, nonaromatic and antiaromatic species, but also yields a measure to compare the strength of diatropic/paratropic currents in molecules with different ring sizes or different number of π electrons without relying on the methods of σ–π separation.
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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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