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Planar Tetracoordinate Oxygen Atoms.

Gabriela Castillo-Toraya¹, Filiberto Ortíz-Chi², Jorge Barroso³

¹Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida, Mérida, Yucatán, México.

Angewandte Chemie (International Ed. in English)

|February 21, 2025

Summary

This summary is machine-generated.

Researchers discovered 35 new stable structures with planar tetracoordinate oxygen (ptO) atoms, challenging traditional bonding theories. These findings advance the understanding of unconventional oxygen bonding and its potential applications.

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Area of Science:

Inorganic Chemistry
Computational Chemistry
Materials Science

Background:

Planar tetracoordinate oxygen (ptO) atoms are exceptionally rare in chemistry.
Existing examples of ptO are limited, hindering a comprehensive understanding of their properties and formation.

Purpose of the Study:

To systematically explore potential chemical structures containing ptO atoms.
To identify stable ptO-containing clusters and analyze their bonding characteristics.
To challenge existing chemical bonding paradigms and advance the study of unconventional bonding.

Main Methods:

Computational screening of 515 potential OXnYm^q structures adhering to the 18-valence electron rule.
High-level ab initio calculations to identify global minima.
Bonding analysis to characterize interactions and electron delocalization.

Main Results:

Identification of 35 stable global minima containing ptO atoms.
Predominant stabilization of ptO clusters by Group 13 elements.
Observation of diverse bonding interactions, from covalent to polar ionic, with significant electron delocalization.

Conclusions:

The study expands the known examples of ptO-containing structures significantly.
Findings challenge traditional bonding theories and provide new insights into chemical bonding.
Identified ptO clusters show potential for gas-phase detection applications.