Molecular structure and stereoelectronic properties of herbicide sulphonylureas.
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.
Galeazzi
R
R
Dipartimento di Scienze dei Materiali e della Terra, Universita' di Ancona, Via Brecce Bianche, I-60131, Ancona, Italy. roberta@popcsi.unian.it
Marucchini
C
C
Orena
M
M
Zadra
C
C
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
D006540:Herbicides; D013453:Sulfonylurea Compounds; D000095:Acetolactate Synthase