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Assessing the Strength of Halogen Bonds and R-X...pi Interactions for Complexes Derived from the CCDC and PDB

Faculty #26
Discipline: Chemistry & Chemical Sciences
Subcategory: STEM Research
- Xavier University of Louisiana
Co-Author(s): Khanh-An Tran



Here we investigate and compare the strengths of halogen bonds and R-X…pi interactions derived from organic crystals found in the CCDC and protein-ligand complexes found in the PDB. Interaction energies are computed at the DFT-D/B3LYP/def2-TZVP level of theory with and without implicit solvation corrections. The strengths of these interactions are related to the complex geometry and to the size/charge of the halogen sigma-hole.

Funder Acknowledgement(s): This project was funded by the NSF HBCU-UP program

Faculty Advisor: None Listed,

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This material is based upon work supported by the National Science Foundation (NSF) under Grant No. DUE-1930047. Any opinions, findings, interpretations, conclusions or recommendations expressed in this material are those of its authors and do not represent the views of the AAAS Board of Directors, the Council of AAAS, AAAS’ membership or the National Science Foundation.

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