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Dinitrogen Activation within Frustrated Lewis Pairs Is Promoted by Adding External Electric Fields
Shailja Jain1, David Danovich1, Sason Shaik1
1Institute of Chemistry, The Hebrew University of Jerusalem, Edmond J. Safra Campus, Givat Ram, Jerusalem 9190401, Israel.
The Journal of Physical Chemistry. A
|May 22, 2024
Summary
Frustrated Lewis pairs (FLPs) alone cannot cleave nitrogen (N2). Augmenting FLPs with oriented external electric fields (OEEFs) enables N2 activation, producing valuable compounds like hydrazine.
Area of Science:
- Computational chemistry
- Catalysis
- Materials science
Background:
- Frustrated Lewis pairs (FLPs) are known to activate small molecules like H2 and CO2.
- Previous research indicates that FLPs, such as phosphane/borane and carbene/borane systems, do not activate nitrogen (N2).
Purpose of the Study:
- To computationally investigate the feasibility of N2 cleavage using FLP species.
- To explore methods for augmenting FLPs to achieve N2 activation.
- To identify potential applications of FLP-mediated N2 activation.
Main Methods:
- Utilizing computational chemistry to model N2 cleavage by phosphane/borane and carbene/borane FLPs.
- Investigating the effect of external electric fields on FLP-mediated N2 activation.
- Analyzing the reaction products to determine the utility of the activated nitrogen.
Main Results:
- Nitrogen (N2) was confirmed to be inert to activation by the studied FLPs alone.
- External electric fields, oriented along the reaction axis, were found to enable FLP-mediated N2 activation.
- The activation process can generate useful nitrogen compounds, such as hydrazine (H2N-NH2).
Conclusions:
- Frustrated Lewis pairs (FLPs) require augmentation with oriented external electric fields (OEEFs) for effective N2 activation.
- The FLP/OEEF combination shows promise as a general method for activating inert molecules.
- This approach opens new avenues for synthesizing valuable nitrogen-containing compounds.
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