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Influence of functional groups in chemical reactivity and optoelectronic properties of novel glycidyl nitrate copolymers (GNCOP): a DFT study

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Abstract

Introduction

Nowadays, propulsion materials are receiving increased attention as an important component in electric motors. So, awareness of their chemical reactivity and geometric and electronic structures can help to make materials with higher quality and efficiency. In this study, we have proposed novel glycidyl nitrate copolymers (GNCOPs) and meta-substituted derivatives as propulsion materials.

Method

Based on density functional theory (DFT) method, chemical reactivity indices have been calculated for predicting their behavior in burning process.

Result and disscussion

Adding functional groups changes reactivity of the GNCOP compound, especially, in the –CN functional group, chemical potential, chemical hardness, and electrophilicity change −0.374, +0.007, and +1.342eV, respectively. In addition, these compounds have dual properties in interaction with oxygen molecule. Optoelectronic study in time-dependent DFT framework shows that there are three peaks with significant excitations.

Conclusion

In conclusion, adding functional group into the GNCOPs can introduce new materials with high energetic properties.

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Funding

This study has been carried out by personal cost.

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Authors and Affiliations

  1. Faculty of Chemistry and Chemical Engineering, Malek Ashtar University of Technology, Tehran, Iran

    Milad Alizadeh & Yadollah Bayat

Authors
  1. Milad Alizadeh
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  2. Yadollah Bayat
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Contributions

Milad Alizadeh conceived the presented idea and carried out computational jobs. He and Yadollah Bayat wrote the manuscript and discussed the results and contributed to the final manuscript.

Corresponding author

Correspondence to Yadollah Bayat.

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Alizadeh, M., Bayat, Y. Influence of functional groups in chemical reactivity and optoelectronic properties of novel glycidyl nitrate copolymers (GNCOP): a DFT study. J Mol Model 29, 82 (2023). https://doi.org/10.1007/s00894-023-05480-0

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