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Donor→acceptor coordination interactions in 1,3-bis(NHC)triazenyl Cations: An electronic structure analysis
Tejender Singh1, Prasad V Bharatam1
1Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research, Sector 67, S.A.S. Nagar, Punjab, 160 062, India.
Journal of Computational Chemistry
|May 31, 2019
Summary
This study confirms donor-acceptor coordination interactions in triazenyl cation species. Computational analysis reveals these L→N interactions are present in 1,3-bis(N-heterocyclic carbene)triazenyl cations.
Area of Science:
- Inorganic Chemistry
- Computational Chemistry
- Quantum Chemistry
Background:
- Donor-acceptor coordination interactions (L→N) are known between ligands and nitrogen centers.
- Previous studies reported these interactions in specific nitrogen-containing species.
Purpose of the Study:
- To investigate the possibility of L→N coordination interactions in triazenyl cation species.
- To analyze the electronic structure of 1,3-bis(N-heterocyclic carbene)triazenyl cations.
Main Methods:
- Electronic structure analysis
- Molecular orbital analysis
- Natural Bond Orbital (NBO) charge analysis
- Energy Decomposition Analysis (EDA)
Main Results:
- The study confirms the presence of L→N (donor→acceptor) interactions in 1,3-bis(N-heterocyclic carbene)triazenyl cations.
- Computational methods verified the coordination bond character of these interactions.
- Ten novel triazenyl cation molecules with L→N→L interactions were designed.
Conclusions:
- Donor-acceptor L→N coordination interactions are feasible in triazenyl cation systems.
- The electronic structure of these cations supports significant L→N coordination bond character.
- This work expands the understanding of coordination chemistry in nitrogen-rich cationic species.
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