Chemical reactivity, molecular electrostatic potential and in-silico analysis on benzimidazole fungicide benomyl

Abstract

We are reporting theoretical concepts and biological activity of benomyl using different techniques. The molecular orbital contributions are studied by using Total Density of States (TDOS) analysis. The chemical reactivity of the molecule have been determined with the help of global reactivity descriptors. Molecular electrostatic potential is calculated by the density functional method and predicts the most reactive part in the molecule. In-silico molecular analysis is conducted for Benomyl compound.

Keywords

• Benomyl
• Total density of states
• Global reactivity descriptors
• In-silico