Erythronium Bonds: Noncovalent Interactions Involving Group 5 Elements as Electron Density Acceptors

03 July 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Analyses of the Cambridge Structural Database and theoretical calculations (PBE0-D3/def2-TZVP level, atoms-in-molecules, natural bond orbital studies) prove the formation of net attractive noncovalent interactions between group 5 elements and electron-rich atoms (neutral or anionic). These bondings are markedly different from coordination bonds formed by the same elements and possess the distinctive features of σ-hole interactions. The term erythronium bond is proposed to denote these bonds. X-ray structures of vanadate-dependent bromoperoxidases show these interactions are present also in biological systems.

Keywords

erythronium bond
noncovalent interactions
σ–hole
Group 5 elements
CSD analysis
haloperoxidase

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