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Tetrel Interactions from an Interacting Quantum Atoms Perspective.
José Luis Casals-Sainz1, Aurora Costales Castro2, Evelio Francisco3
1Departamento de Química Física y Analítica, Julián Clavería, 6, Facultad de Química, Universidad de Oviedo, 33006 Oviedo, Spain. jluiscasalssainz@gmail.com.
Molecules (Basel, Switzerland)
|June 20, 2019
Summary
Tetrel bonds, a type of non-covalent interaction, were analyzed using interacting quantum atoms (IQA). The study reveals a strong linear correlation between the covalent contribution to binding energy and the delocalization index, quantifying bond order.
Area of Science:
- Computational Chemistry
- Quantum Chemistry
- Chemical Physics
Background:
- Tetrel bonds are interactions involving group 14 elements.
- Understanding their nature, particularly the covalent contribution, is crucial.
Purpose of the Study:
- To analyze tetrel bonds using Interacting Quantum Atoms (IQA).
- To quantify the covalent contribution to binding energy in tetrel bonds.
- To explore the relationship between covalency and binding energy.
Main Methods:
- Interacting Quantum Atoms (IQA) analysis.
- Coupled cluster singles and doubles (CCSD) calculations.
- Analysis of binding energy components (intrafragment, inter-fragment, classical, covalent).
Main Results:
- Binding energy components were successfully separated.
- Absolute values of energy components increase from C to Si to Ge electrophilic fragments.
- A significant linear correlation was found between the delocalization index (δAB) and the exchange-correlation (covalent) contribution to binding energy (ExcAB).
Conclusions:
- The study provides a detailed energetic and covalent analysis of tetrel bonds.
- The findings highlight the importance of covalent contributions in tetrel bond strength.
- A quantitative relationship between covalency and binding energy was established, aiding in the understanding of these interactions.
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