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

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.

Structural activity, fungicidal activity and molecular dynamics simulation of certain triphenyl methyl imidazole derivatives by experimental and computational spectroscopic techniques.

The main objective of the study is to analyze the structural behaviour and fungicidal activity of clotrimazole by experimental and theoretical spectroscopic techniques. Its computational results are correlated with three triphenyl imidazole derivative compounds. The clotrimazole-water complexes formed by hydrogen bonding interactions are investigated at the B3LYP/6-311G(d,p) level.