Quantum Chemical Studies Of Structure-Activity Relationship Of Hydroxyl-benzene Sulfonamides Compounds

This thesis is based on former studies made by our team. Combining with practical conditions, the thesis selects proper basis sets. Applicable and credible quantum chemical calculation methods were adopted to calculate structural optimization, net atomic charge, orbit energy, etc. for a series of compounds against parasite fasciola hepatica according to quantum chemistry theory. The relationship between efficiency and structure of these compounds was investigated in perspective of microstructure.Results show that hydroxyl group existing in benzene ring, sulfanilamide being adjacent to hydroxyl group and benzene ring itself are main active sites of this kind of compounds probably. Orbit energy distributing on groups and the number of net charge of N atom determine compounds' insecticidal activity directly.