Planar Tetracoordinate Oxygen Atoms
Gabriela Castillo-Toraya, Filiberto Ortíz‐Chi, Jorge Barroso, Mesías Orozco‐Ic, Luis Leyva‐Parra, Gabriel Merino
Abstract
Abstract Planar tetracoordinate oxygen (ptO) atoms are rare, with only a few examples confirmed to date. This study systematically investigates 515 potential structures, formulated as OX n Y m q , where n + m =4, q ranging from +2 to −2, and following the 18‐valence electron rule. High‐level ab initio calculations identified 35 global minima containing a ptO atom, predominantly stabilized by Group 13 elements. Bonding analysis reveals a spectrum of interactions, from covalent to polar ionic, and confirms high electron delocalization. The findings challenge traditional bonding paradigms, improve the understanding of ptO‐containing clusters, and propose viable ptO clusters for gas‐phase detection, advancing the study of unconventional oxygen bonding.