Figure (c) shows the correlation between the three most important variables and the activation energy. It shows the interrelationship and gives us crucial insights into how structural and electronic features affect reactivity. According to our findings, the activation barrier energy is lower for compounds that have higher HOMO energy levels, more negative q N 2 , and more positive q C . Backbone C is found in the high energy barrier range, where q N 2 is less negative and HOMO energy levels are low. In contrast, other backbones are widely spread.