Prediction of the structural and spectral properties and reactivity of the silicon analogs of cyclobutadiene C4-nSinH4 (n=0-4) by density functional theory computations
Journal Title: Chemical Methodologies - Year 2017, Vol 2, Issue 2
Abstract
In recent years, it has been noted that the silicon analogs of compounds have more pharmaceutical applications because of their more lipophilicity properties. The present research paper studies the structural and spectral properties and reactivity of the silicon analogs of cyclobutadiene compound. The study was done based on the quantum-mechanical computations. All studied compounds were optimized by B3LYP/6-311++G(d,p) basis set of theory. The IR computations showed no imaginary frequency for all molecules. So, the accuracy of computational methods was proved. This study indicates the silicon analogs have more benefits based on the structural and stability properties than the carbon analog.
Authors and Affiliations
Mehdi Nabati
Keywords
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- EP ID EP252672
- DOI 10.22631/chemm.2017.104875.1018
- Views 111
- Downloads 0
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