Nitro-Derivatives of Silaprismanes as High-Energy Compounds: Theoretical Study

Faculty Science Year: 2019
Type of Publication: ZU Hosted Pages:
Authors:
Mahmoud Ali Abdullah Mohamed Salem
Journal: International Journal of Nanoscience World Scientific Publishing Co Pte Ltd Volume:
Keywords : Nitro-Derivatives , Silaprismanes , High-Energy Compounds: Theoretical Study    
Abstract:
We present ab initio study of structures and properties of silaprismanes Si2nH2n and their nitro derivatives Si2nH2n−1NO2 (n=3–10). We found that silaprismane Si10H9NO2 possesses the highest stability among all studied cages. Attached NO2 group results in weak decreasing of the HOMO–LUMO gap. The smaller prismanes bind with NO2 groups more strongly. The comparison between silaprismanes and carbon prismanes is also discussed.
    
     
 
       

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  • Mahmoud Ali Abdullah Mohamed Salem, "Ab initio study of hydrocarbon prismanes and their substituted derivatives", Elsevier, 2018 More
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  • Mahmoud Ali Abdullah Mohamed Salem, "Quantum-Chemical Study of Structural Stone–Wales Defect in Functionalized Fullerene C20", Springer Nature, 2018 More

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