Theoretical Study on Neutral Molecules with Square Planar Tetracoordinate Oxygen O(B)4 Arrangements

Area of Science:

• Inorganic Chemistry
• Computational Chemistry
• Quantum Chemistry

Background:

• Oxygen typically forms two single bonds.
• Achieving a square planar tetracoordinate oxygen arrangement is challenging due to strain and symmetry requirements.

Purpose of the Study:

• To theoretically investigate neutral molecules with square planar O(B)4-type tetracoordinate oxygen substructures.
• To explore the feasibility and electronic properties of such unique oxygen arrangements.

Main Methods:

• Density Functional Theory (DFT) method.
• B3LYP/6-311++G(3df,3pd) level of theory.
• Analysis of molecular orbitals and potential energy hypersurfaces.

Main Results:

• Several neutral molecules with square planar O(B)4-type arrangements were identified.
• These structures represent real minima on potential energy hypersurfaces, confirming their stability.
• Molecular orbital analysis at D2 symmetry revealed that oxygen 2p π electrons are not lone pairs.

Conclusions:

• The theoretical achievement of square planar O(B)4-type tetracoordinate oxygen substructures is demonstrated.
• This work expands the understanding of oxygen's coordination chemistry and electronic behavior.
• The findings provide a theoretical basis for the existence and properties of these unusual molecules.