Molecular structure and stereoelectronic properties of herbicide sulphonylureas Original Research Article

MO theoretical calculations were used with the aim to investigate the electronic properties of a number of sulphonylureas 1–8 which are employed as antifeedants. Quantum chemical descriptors [electron density, molecular electrostatic potential (MEP), the topology of frontier orbitals and reactivity index] were determined for these compounds, aimed both to obtain a deeper insight in their mechanism of action and to correlate these properties with their activity as inhibitors of ALS synthase.