Energy and Real Space Characteristics of Non-Covalent Interactions Across the Periodic Table.

ABSTRACT: Weak hydrogen bonds, pnictogen bonds, and halogen bonds are examined through comprehensive energy decomposition and electron density topology analysis to establish unified characterisation criteria for non-covalent interactions. Energy decomposition analysis reveals that these interactions exist along a continuum defined by the relative contributions of electrostatic, orbital, and dispersive components, with linear hydrogen bonds exhibiting predominantly electrostatic character, π$$ \pi $$ -hydrogen bonds showing balanced orbital-dispersion contributions, and pnictogen bonds demonstrating dispersion-dominated behaviour similar to lighter halogen systems. Non-covalent interaction (NCI) analysis provides a unifying framework where interaction character correlates systematically with spatial

SUBMITTER: Desmedt E 

PROVIDER: S-EPMC12642420 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature