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Identifying Strong Covalent Interactions with Pauli Energy.
Shubin Liu, Chunying Rong1, Tian Lu2
1Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research (Ministry of Education of China), College of Chemistry and Chemical Engineering , Hunan Normal University , Changsha , Hunan 410081 , P. R. China.
The Journal of Physical Chemistry. A
|March 1, 2018
Summary
A new index accurately identifies strong covalent interactions (SCIs) and their bond orders using density functional theory. This method confirms quintuple metal-metal bonds and reveals stronger interactions, advancing chemical bonding insights.
Area of Science:
- Chemical Bonding
- Quantum Chemistry
- Materials Science
Background:
- Covalent bonds involve electron sharing, with strong covalent interactions (SCIs) featuring multiple shared electron pairs and higher bond orders.
- A lack of robust methods to identify SCIs and determine their bond orders hinders understanding complex chemical systems.
Purpose of the Study:
- To develop a reliable index for identifying strong covalent interactions (SCIs) and determining their bond orders.
- To elucidate the physiochemical origins of SCIs and validate the proposed index against existing methods.
Main Methods:
- Proposed a novel SCI index derived from density functional theory calculations.
- Utilized Pauli energy, representing the Pauli exclusion principle's contribution to kinetic energy.
- Compared SCI index results with the electron localization function (ELF) across diverse chemical systems.
Main Results:
- Successfully identified and quantified SCIs, confirming two complexes with quintuple metal-metal bonds.
- Demonstrated a bond order stronger than quintuple in certain systems.
- Showcased the close relationship and similar outcomes between the SCI index and ELF.
Conclusions:
- The proposed SCI index offers a robust approach for determining bond orders in SCIs within complex chemical systems.
- This work provides insights into the physiochemical origins of SCIs and validates the utility of both SCI and ELF.
- The developed tools are applicable across various scientific fields for analyzing strong covalent interactions.
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