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

Nabati, Mehdi

doi:10.22631/chemm.2017.104875.1018

Document Type : Original Article

Author

Mehdi Nabati

Chemistry Department, Faculty of Science, Azarbaijan Shahid Madani University, Tabriz, Iran

https://doi.org/10.22631/chemm.2017.104875.1018

Abstract

In recent years, it has been noted that the silicon analogs compounds have more pharmaceutical applications due to their excellent lipophilicity properties. The present study evaluated the structural, spectral properties, and reactivity of the silicon analogs of cyclobutadiene compound. This study was conducted based on the quantum-mechanical computations. All the 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, proved the accuracy of the methods. The results revealed that, the silicon analogs have more benefits in terms of the structural and stability properties in comparison with the carbon analog.

Graphical Abstract

Keywords

Main Subjects

Organic Chemistry

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Chemical Methodologies

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

References

References

Volume 1, Issue 2
October 2017
Pages 121-135

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

References

References

Volume 1, Issue 2October 2017Pages 121-135

Volume 1, Issue 2
October 2017
Pages 121-135