title: Molecular structure and stereoelectronic properties of herbicide sulphonylureas.
abstract: 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.
authors.affiliation: Dipartimento di Scienze dei Materiali e della Terra, Universita' di Ancona, Via Brecce Bianche, I-60131, Ancona, Italy. roberta@popcsi.unian.it
authors.forename: R
authors.initials: R
authors.lastname: Galeazzi
authors.forename: C
authors.initials: C
authors.lastname: Marucchini
authors.forename: M
authors.initials: M
authors.lastname: Orena
authors.forename: C
authors.initials: C
authors.lastname: Zadra
mesh_terms: D000095:Acetolactate Synthase / Q000037:antagonists & inhibitors; D004563:Electrochemistry; D006540:Herbicides / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D013237:Stereoisomerism; D013329:Structure-Activity Relationship; D013453:Sulfonylurea Compounds / Q000737:chemistry* / Q000494:pharmacology
chemical_list: D006540:Herbicides; D013453:Sulfonylurea Compounds; D000095:Acetolactate Synthase