Tuneable tetrel bonds between tin and heavy pnictogens

Area of Science:

• Solid-state chemistry
• Supramolecular chemistry
• Computational chemistry

Background:

• Tetrel bonds (TtBs) are non-covalent interactions crucial for molecular assembly.
• Understanding TtBs involving heavy elements like tin and phosphorus is essential for designing novel materials.
• Previous studies have not fully elucidated the factors governing TtB strength with heavy pnictogens.

Purpose of the Study:

• To report the first example of a binary cocrystal stabilized by tin-phosphorus tetrel bonds.
• To investigate the factors influencing the strength of tetrel bonds involving heavy pnictogens using DFT.
• To explore the prevalence and role of these tetrel bonds in single-component molecular systems.

Main Methods:

• Synthesis and characterization of a binary cocrystal of SnPh3Cl and PPh3.
• Density Functional Theory (DFT) calculations to analyze tetrel bond characteristics and influencing factors.
• Crystallographic Database (CSD) survey to identify similar tetrel bonding motifs in existing structures.

Main Results:

• Successfully synthesized and characterized the first binary cocrystal stabilized by Sn-P tetrel bonds.
• DFT analysis revealed key factors governing the strength of tetrel bonds involving heavy pnictogens.
• CSD survey confirmed the presence and structural significance of such tetrel bonds in various molecular systems.

Conclusions:

• Tin-phosphorus tetrel bonds are effective in organizing binary cocrystals.
• Computational methods provide insights into the nature and tunability of these interactions.
• Tetrel bonds represent a promising avenue for designing and controlling molecular structures.