Phys. Chem. Chem. Phys.
 2025
DOI: 10.1039/d4cp03851g
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An orbital-overlap complement to σ-hole electrostatic potentials

Arshad Mehmood,
Benjamin G. Janesko

Abstract: A σ-hole is an electron-deficient region of positive electrostatic potential (ESP) opposite from a half filled p orbital involved in forming a covalent bond. The σ-hole concept helps rationalize halogen...

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