Related Experiment Video
Updated: Aug 21, 2025

In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox
Published on: August 28, 2019
Chemical reactivity, molecular electrostatic potential and in-silico analysis on benzimidazole fungicide benomyl
G P Sheeja Mol1, D Aruldhas2, I Hubert Joe3
1PG Department of Physics, St. Joseph's College for Women, Alappuzha 688001, Kerala, India.
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.
More Related Videos
Related Concept Videos
Electrophilic Aromatic Substitution: Fluorination and Iodination of Benzene
Electrophilic Aromatic Substitution: Chlorination and Bromination of Benzene
NMR Spectroscopy of Benzene Derivatives
Nucleophilic Aromatic Substitution: Elimination–Addition
Directing Effect of Substituents: meta-Directing Groups
Electrophilic Aromatic Substitution: Nitration of Benzene

