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

Abstract

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. Based on density functional theory (DFT) method, chemical reactivity indices have been calculated for predicting their behavior in burning process. 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. In conclusion, adding functional group into the GNCOPs can introduce new materials with high energetic properties.