closo-Carboranes as dual CH⋯π and BH⋯π donors: theoretical study and biological significance
Literature Information
Antonio Frontera, Antonio Bauzá
In this manuscript the ability of closo-carboranes to establish CH⋯π and BH⋯π interactions with several aromatic moieties exhibiting different electronic natures has been evaluated at the PBE0-D3/def2-TZVP level of theory. We have used the three closo isomers (ortho-, meta-, and para-) and benzene, trifluorobenzene and hexafluorobenzene as aromatic systems. Furthermore, we have used Bader's theory of “atoms in molecules” to further describe and characterize the noncovalent interactions described herein from a charge-density perspective. Finally, several biological examples retrieved from the PDB are also included, highlighting the impact of these interactions in the binding affinity of boron tracedrugs.
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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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