On exo-cyclic aromaticity

Literature Information

Publication Date 2017-04-18
DOI 10.1039/C7CP02031G
Impact Factor 3.676
Authors

Tamal Goswami, Manoswita Homray, Satadal Paul, Debojit Bhattacharya, Anirban Misra


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Abstract

The domain of aromaticity spans a wide range of molecules, from polycyclic aromatic hydrocarbons, heterocycles to all-metal systems. Here, in silico we demonstrate the aromaticity in C2B2F4, extending beyond the limit of conventional aromatic molecules. This molecule gains the magic number of six π-electrons through an unusual electronic contribution from exo-cyclic atoms. The stability of the molecule is established through density functional theory, ab initio calculations as well as molecular dynamics simulation.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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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