The DFT study on neutral molecules with planar tetracoordinate oxygen surrounded by four carbon-based groups

Area of Science:

• Inorganic Chemistry
• Computational Chemistry
• Quantum Chemistry

Background:

• Oxygen typically forms two single bonds.
• Planar tetracoordinate oxygen (ptO) substructures are challenging to synthesize and study.
• Understanding ptO is crucial for exploring nonclassical bonding.

Purpose of the Study:

• To design and investigate novel neutral molecules with ptO substructures.
• To explore unusual bonding features and nonclassical molecular geometries.
• To address the challenge of stabilizing ptO within carbon-based ligands.

Main Methods:

• Utilized "charge-compensation" and "mechanical" design strategies.
• Employed computational studies at the B3LYP/6-311++G(3df,3pd) level of theory.
• Analyzed molecular structures and vibrational frequencies to confirm stability.

Main Results:

• Successfully designed neutral molecules with planar tetracoordinate oxygen (ptO(C)4).
• Confirmed the stability of these molecules as minima on potential energy surfaces.
• Identified that oxygen 2pz lone pair delocalization is not the primary stabilization factor for ptO in these systems.

Conclusions:

• Demonstrated the feasibility of creating stable neutral molecules with ptO substructures.
• Provided new insights into the stabilization mechanisms of ptO beyond lone pair delocalization.
• Opened possibilities for future research into nonclassical bonding and molecular design.