浮选剂拓扑定量构效理论研究

Aiming at the greatest theoretical questions of quantitative structure-activity relationships for flotation reagents in the field of mineral processing of international and domestic research, not only the correlations of topological index with activity and selectivity of flotation reagents but also the correlations of topological parameters with bonding property, hydrophilic- hydrophobic property and stereo dimension of flotation reagent are studied from the viewpoint of topology for the first time. A kind of Group Connectivity Index (GCI) is originally suggested and utilized to reveal the characteristic of topological structure of flotation reagent for the first time. Comparing to such parameters as bonding factor, surface factor and stereo factor used to characterize the performance of flotation reagents in the past, GCI is simpler, more accurate and reliable. Subsequently, Topological Quantitative Structure- Activity Theory for flotation reagent including topological structure module and equation of structure-activity relationships has been established. Moreover, new types and high performance flotation reagents named PBH, COBA and DPS have been successfully designed and synthesized, which are the abundance and development of the flotation reagents library. The achievements to the project not only develop the theories on flotation reagents but also consolidate our country's position in the international leading academic status in the field of flotation reagents.

研究浮选剂拓扑结构与活性、选择性的关系，揭示浮选剂拓扑结构特征规律。研究拓扑结构参数与浮选剂价键特性、亲水疏水性能以及空间位阻的对应关系，建立定量效能方程。研究浮选剂分子设计的拓扑结构参数方法。开展该学科前沿研究，将进一步完善和发展浮选剂结构与性能理论，巩固我国在该领域研究的学术领先地位，对开发高效无毒药剂有指导意义。