Abstract:π‐ and σ‐holes are nonnuclear molecular regions of positive electric potential, which make non‐covalent interactions with negative sites, for example, lone pairs of molecules containing nitrogen or oxygen, the so called π‐ and σ‐hole bonds. We investigate these bonds locally using a probe programmed as a virtual molecule. Unlike the hydrogen bond, electric fields are detected having strengths that are different from the sum of the separated parts, meaning that molecular electrostatic potential surfaces analysi… Show more
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