Donor-acceptor heteroleptic open sandwiches

Area of Science:

• Inorganic Chemistry
• Computational Chemistry
• Organometallic Chemistry

Background:

• Donor-acceptor interactions are fundamental in chemical bonding.
• Heteroleptic complexes offer tunable electronic and steric properties.
• Open sandwich structures present unique coordination geometries.

Purpose of the Study:

• To design and investigate novel donor-acceptor heteroleptic open sandwich complexes in silico.
• To explore the electronic and structural factors governing the stability of these complexes.
• To compare the behavior of group 13 elements (B, Al, Ga) and alkaline metals (Li, Na) in these sandwich compounds.

Main Methods:

• Density functional theory (DFT) calculations were employed for in silico design and analysis.
• Molecular orbital analysis was used to understand bonding and stabilization mechanisms.
• Systematic variation of metal centers (M and M') and ligand frameworks (Cp and Pyl) was performed.

Main Results:

• The most stable complexes identified feature boron as the donor atom.
• Stabilization is primarily attributed to the s character of the lone pair on the group 13 element.
• The surrounding medium influences bond lengths similarly to classical donor-acceptor complexes, shortening the M-M' bond.

Conclusions:

• Boron-based heteroleptic open sandwiches are particularly stable donor-acceptor systems.
• The electronic properties of the group 13 element significantly impact complex stability.
• These findings provide insights into the design principles for novel organometallic complexes.