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Quantitative Assessment of Tetrel Bonding Utilizing Vibrational Spectroscopy
Daniel Sethio1, Vytor Oliveira2, Elfi Kraka3
1Computational and Theoretical Chemistry Group, Department of Chemistry, Southern Methodist University, 3215 Daniel Avenue, Dallas, TX 75275-0314, USA. sethio.daniel@gmail.com.
Molecules (Basel, Switzerland)
|October 28, 2018
Summary
This study introduces a new measure for tetrel bond strength, revealing multiple factors beyond the sigma-hole that govern its interactions. Understanding these factors is crucial for predicting and controlling tetrel bonding strength.
Area of Science:
- Computational Chemistry
- Quantum Chemistry
- Supramolecular Chemistry
Background:
- Tetrel bonding is a non-covalent interaction involving Group 14 elements (tetrels).
- Previous studies often focused on limited factors, like the sigma-hole, to explain tetrel bond strength.
Purpose of the Study:
- To investigate factors influencing tetrel bond strength in various tetrel complexes.
- To introduce and utilize an intrinsic measure for quantifying tetrel bond strength.
Main Methods:
- Investigated 35 neutral and charged tetrel complexes.
- Calculated vibrational spectroscopy data using CCSD(T)/aug-cc-pVTZ.
- Developed an intrinsic bond strength measure based on vibrational data.
Main Results:
- Identified multiple factors affecting tetrel bond strength: sigma-hole magnitude, electrostatic potential, charge distribution, exchange-repulsion, and electron delocalization.
- Tetrel bond strengths range from -1.4 to -26 kcal/mol.
- Bond strength can be modulated by substituents and charge on the interacting species.
Conclusions:
- A comprehensive understanding of tetrel bonding requires considering multiple interacting factors.
- The developed intrinsic measure provides a more accurate assessment of tetrel bond strength.
- Tetrel bond strength can be tuned through chemical modifications.
Keywords:
CCSD(T)intrinsic bond strengthlocal stretching force constantnoncovalent interactionstetrel bondingweak interactionsMore Related Videos
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