The silane-methane dimer revisited: more than a dispersion-bound system?

Area of Science:

• Computational chemistry
• Theoretical chemistry
• Molecular interactions

Background:

• Silane-methane dimers are important in understanding intermolecular forces.
• Previous studies have not fully elucidated the nature of interactions within these dimers.

Purpose of the Study:

• To comprehensively analyze the silane-methane dimer.
• To understand the origin and strength of interactions within the dimer.
• To investigate substitution effects on these interactions.

Main Methods:

• Coupled cluster with singles, doubles, and perturbative triples (CCSD(T)) level of theory with augmented correlation-consistent basis sets (aug-cc-pVTZ).
• Analysis of molecular electrostatic potential (MEP) maps.
• Energy decomposition analysis (EDA).
• Examination of experimental crystal structures with silylmethyl contacts.

Main Results:

• Interaction energies for various topologies were calculated.
• Substitution effects on silane and methane derivatives were evaluated.
• MEP values were correlated with interaction energies.
• Energy decomposition analysis indicated dispersion as the primary attractive force.
• Experimental crystal structures confirmed the presence of silylmethyl short contacts.

Conclusions:

• Dispersion forces are the dominant factor in the stability of the silane-methane dimer.
• Molecular electrostatic potential provides insights into interaction strengths.
• The findings contribute to a deeper understanding of non-covalent interactions involving silicon.