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Computational Study of Coordinated Ni(II) Complex with High Nitrogen Content Ligands
Bo Tang1, Jia-Hai Ye, Xue-Hai Ju
1School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China.
ISRN Organic Chemistry
|September 21, 2013
Summary
High nitrogen content dinickel complexes show promise as energetic materials. Computational studies reveal favorable thermodynamic properties and structural characteristics for these novel compounds.
Area of Science:
- Computational chemistry
- Materials science
- Energetic materials
Background:
- Tetracoordinated Ni(II) complexes with high nitrogen content are explored for energetic applications.
- Understanding their structural, stability, and thermodynamic properties is crucial for material design.
Purpose of the Study:
- To investigate the geometrical structures, relative stabilities, sensitivities, and thermodynamic properties of two novel Ni(II) complexes.
- To examine the electronic and vibrational spectroscopic properties of these energetic materials.
Main Methods:
- Density functional theory (DFT) computations were employed.
- Analysis included geometrical optimization, stability assessment, and calculation of thermodynamic properties like enthalpy of combustion.
- Frontier molecular orbital (HOMO-LUMO gap) and vibrational spectroscopy were also examined.
Main Results:
- Both dinickel bishydrazine ter[(1H-Tetrazol-3-yl)methan-3yl]-1H-tetrazole and dinickel tetraazide ter[(1H-Tetrazol-3-yl)methan-3yl]-1H-tetrazolate exhibit minor Jahn-Teller distortions.
- Enthalpies of combustion exceed 3600 kJ/mol for both complexes.
- Coordination to Ni(II) increases N-N bond lengths in hydrazine and azide ligands.
Conclusions:
- The studied Ni(II) complexes possess favorable characteristics for high-nitrogen energetic materials.
- Computational insights provide a basis for further experimental validation and development of these materials.
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