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Paper Information

Journal:   JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY   fall 2017 , Volume 14 , Number 3; Page(s) 283 To 293.

Reactivity and aromaticity of hexasiline derivatives Si6XH5 (X = H, F, Cl, Br, COOH, NO2, NH2, CH3 and tBu)

Author(s):  NABATI MEHDI*
* Synthesis and Molecular Simulation Laboratory, Chemistry Department, Pars Isotope Company, Tehran, Iran
During recent years, the silicon organic-inorganic compounds play the key role in medicinal chemistry and pharmaceutical industry. This is because of their similar chemical properties with carbon compounds. The second reason is related to their easy transfer from the cell membranes. So, molecular simulation and study the properties of novel organosilicon compounds can be more important. From this sight of view, we designed and investigated silicon analogs of benzene ring before. Here, the various derivatives of hexasiline molecule will be discussed in the following. Our investigations are based on the density functional theory (DFT) computations. The present research work was focused on investigation of the structural and spectral properties and reactivity of hexasiline using B3LYP/cc-pVDZ level of theory. The Fukui indices (local reactivity) showed that the electrophilic attacks happen on the Si4 atoms of the molecules. On the other hand, the molecules containing electron-donating and electron-withdrawing substituents prefer do nucleophilic reactions on their Si4 and Si3 positions, respectively.
Keyword(s): Density functional theory,Hexasiline,Reactivity,Benzene silicon analogs,Structural properties
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