# Theoretical Study on the Grafting Reaction of Benzophenone Compounds to Polyethylene in the UV Radiation Cross-Linking Process

## TL;DR

This paper studies how benzophenone compounds react with polyethylene under UV radiation to improve insulation materials for high-voltage cables.

## Contribution

The study introduces a theoretical evaluation of benzophenone grafting reactions with polyethylene using quantum chemistry calculations.

## Key findings

- Benzophenones show the lowest Gibbs free energy barrier for grafting onto polyethylene.
- Electron-donating groups increase the reaction energy barrier.
- 2-Nitrobenzophenone has the highest electron affinity and superior electrical resistivity.

## Abstract

In this study, benzophenone compounds substituted with electron-withdrawing groups (-NO2, -F, and -Cl) and electron-donating groups (-OH, -CH3, -NH2, and -OCH3) were employed as voltage stabilizers for crosslinked polyethylene (XLPE) insulation materials. At B3LYP/6-311+G(d,p) level, reaction Gibbs free potential energy data for eleven reaction channels and molecular characteristics, including electron affinity EA(s), ionization potential IP(s), and HOMO-LUMO gap (Eg) of benzophenone derivatives, were obtained. The effects of electron-donating and electron-withdrawing functional groups were systematically evaluated. The calculated results indicate that benzophenones exhibit the lowest Gibbs free energy barrier for grafting onto polyethylene among the investigated molecules. With the introduction of electron-donating groups, the reaction Gibbs free energy barrier increases. It is worth noting that 2-Nitrobenzophenone is considered to possess superior electrical resistivity, attributed to its highest electron affinity among the studied compounds. This investigation is expected to provide reliable insights for the development of modified polyethylene-based insulating materials for high-voltage cables.