Halogen⋯halogen interactions in decahalo-closo-carboranes: CSD analysis and theoretical study
Literature Information
Maria de las Nieves Piña, Antonio Bauzá, Antonio Frontera
The ability of decachloro, decabromo and decaiodo ortho, meta and para-closo-carboranes to establish “like–like” halogen⋯halogen interactions is evaluated in this study using the PBE0-D3/def2-TZVP level of theory. We have used three decahalocloso isomers (ortho-, meta-, and para-) and computed both homodimers and heterodimers. The resulting dimerization energies (B–X⋯X–B) are moderately strong. Furthermore, we have used Bader's quantum theory of “atoms in molecules” (QTAIM) to characterize the type I/II halogen⋯halogen interactions described herein. Moreover, several examples retrieved from the Cambridge Structural Database (CSD) are also highlighted to show the ability of decahalo-closo-carboranes to participate in “like–like” halogen bonds.
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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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