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

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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,