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Multiconfigurational actinide nitrides assisted by double Möbius aromaticity
Xuhui Lin1, Xiaoli Lu2, Shenghui Tang2
1School of Physics, Central South University Changsha Hunan 410083 China xuhui.lin@csu.edu.cn.
A new "aromaticity-assisted multiconfiguration" (AAM) model reveals double Möbius aromaticity in actinide nitrides. This model explains their unique bonding, multiconfigurational character, and stability, advancing actinide chemistry.
Area of Science:
- Inorganic Chemistry
- Quantum Chemistry
- Materials Science
Background:
- Actinide chemistry faces challenges in understanding bonding due to f-orbital involvement.
- Elucidating bonding in actinide-main group element compounds is crucial.
Purpose of the Study:
- To propose and validate a novel bonding model for actinide nitrides.
- To explain the stability and electronic properties of An2N2 systems.
Main Methods:
- Development of the "aromaticity-assisted multiconfiguration" (AAM) model.
- High-level multiconfigurational quantum chemical computations.
- Analysis of electronic structure and spin states.
Main Results:
- Discovery of double Möbius aromaticity in planar An2N2 clusters.
- Identification of multiconfigurational character with delocalized electrons.
- Confirmation of an open-shell singlet ground state and consistency with experimental antiferromagnetism.
Conclusions:
- The AAM model provides a new framework for understanding actinide-main group bonding.
- Actinide nitrides exhibit unique aromaticity and multiconfigurational electronic structures.
- The AAM model is applicable to both experimental and theoretical actinide nitride systems.
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