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Strong Triel Bonds with Be as Electron Donor.

Xin Wang¹, Zhihao Niu¹, Qingzhong Li¹

¹The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai 264005, P. R. China.

Inorganic Chemistry

|July 22, 2024

Summary

This study explores triel bonds (TrBs) in TrX3···Be(CO)3 complexes. Polarization energy drives these bonds, showing varying strength based on electronegativity and element identity.

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Area of Science:

Computational chemistry
Quantum chemistry
Materials science

Background:

Triel bonds (TrBs) are non-covalent interactions involving group 13 elements.
Understanding TrBs is crucial for designing novel materials and catalysts.
Previous studies have explored various aspects of TrBs, but their behavior in complexes with Be(CO)3 requires further investigation.

Purpose of the Study:

To systematically investigate the nature and strength of triel bonds (TrBs) in TrX3···Be(CO)3 complexes.
To analyze the factors influencing the TrB strength, including the identity of the triel atom (Tr) and the halogen (X).
To elucidate the electronic structure and bonding mechanisms governing these interactions.

Main Methods:

Systematic theoretical calculations were performed on TrX3···Be(CO)3 complexes.
Interaction energies were calculated to quantify the strength of the triel bonds.
Analysis of charge transfer and electronic structure was conducted using quantum chemical methods.

Main Results:

Interaction energies ranged from 4 to 38 kcal/mol.
TrB strength varied with the electronegativity of X and the identity of Tr.
Polarization energy, driven by charge transfer from Be(CO)3 to TrX3, was the dominant interaction component.
A significant degree of covalency was observed in the triel bonds.

Conclusions:

The study provides a comprehensive understanding of triel bonds in TrX3···Be(CO)3 complexes.
The findings highlight the importance of polarization and charge transfer in stabilizing these interactions.
The observed covalency suggests potential applications in areas requiring strong, tunable non-covalent interactions.