Noble gas decorated planar tetracoordinate oxygen.

Area of Science:

• Inorganic Chemistry
• Computational Chemistry
• Chemical Physics

Background:

• Planar tetracoordinate atoms are rare in chemistry.
• Planar tetracoordinate oxygen atoms (ptO) are exceptionally uncommon.
• Previous research has not identified stable ptO structures.

Purpose of the Study:

• To establish the first example of noble gas-supported planar tetracoordinate oxygen atoms (ptO).
• To investigate the stabilization of ptO structures by noble gas atoms.
• To explore the nature of chemical bonding in these novel structures.

Main Methods:

• High-level ab initio calculations were employed.
• Computational modeling was used to determine global minimum structures.
• Detailed electronic structure analyses were performed.

Main Results:

• The study identified stable planar tetracoordinate oxygen atoms (ptO) supported by Helium (He) and Neon (Ne).
• These structures adopt a perfect square planar D4h geometry and represent the global minimum.
• Electronic structure analysis confirmed strong covalent interactions stabilizing the central oxygen atom.

Conclusions:

• Noble gas atoms can effectively stabilize rare planar tetracoordinate oxygen atoms (ptO).
• This finding demonstrates a new avenue for creating and stabilizing unusual coordination geometries.
• The research advances the understanding of unconventional chemical bonding involving oxygen and noble gases.