Modulating the strength of tetrel bonding through beryllium bonding

Area of Science:

• * Computational chemistry
• * Quantum chemistry
• * Supramolecular chemistry

Background:

• * Investigating intermolecular interactions is crucial for understanding chemical stability.
• * Ternary complexes offer unique interaction dynamics compared to binary systems.
• * Beryllium and tetrel bonds are key non-covalent interactions.

Purpose of the Study:

• * To investigate the stability of ternary complexes BeH2···XMH3···NH3 and binary complexes.
• * To analyze the contributions of beryllium and tetrel bonds to complex stability.
• * To understand how variations in X and M atoms affect bond strengths.

Main Methods:

• * Utilized quantum chemical calculations to model molecular interactions.
• * Analyzed atomic-level interactions, including beryllium bonds and tetrel bonds.
• * Examined electrostatic potentials and orbital interactions to explain bond strength fluctuations.

Main Results:

• * Ternary complexes (BeH2···XMH3···NH3) are stabilized by beryllium and tetrel bonds.
• * Beryllium bonds in XMH3···BeH2 complexes involve beryllium-hydride interactions.
• * Tetrel bonds stabilize XMH3···NH3 complexes, influenced by electrostatic and orbital interactions.
• * In ternary systems, both beryllium and tetrel bonds are enhanced, with tetrel bonds showing greater enhancement.
• * Tetrel bond strength fluctuates irregularly with changes in X and M atoms.

Conclusions:

• * Beryllium bonds significantly enhance the stability of ternary complexes.
• * The tetrel bond is strengthened to a greater degree than the beryllium bond in ternary systems.
• * Understanding these interactions provides insights into molecular complex stability and design.