(1. 广西大学 资源环境与材料学院，南宁 530000；
2. 广西大学 金属资源高效利用及环境保护协同创新中心，南宁 530000)
摘 要: 采用电子态密度研究了黄药、黑药和硫氨酯等硫化矿浮选捕收剂的电子结构与性能的关系。结果表明：电子态密度的离域性和轨道杂化作用较好地反映浮选药剂捕收性和选择性的强弱；黄药分子中双键硫原子的态密度最活跃，而黄药离子中单键硫原子的态密度最活跃；直链黄药(C2~C5)的态密度随烃基碳链的增长逐渐增强；丙基黄药和丁基黄药异构体的态密度强于相应的正构体的态密度，而正戊基黄药的态密度稍强于异戊基黄药的态密度；黑药中3418A的电子态密度相对最大，表现出更强的电子活性；不同结构的硫氨酯其氮原子的态密度变化比硫原子的大，这有利于改善硫氨酯捕收剂的螯合能力。
关键字: 浮选药剂；态密度；离域性；轨道杂化
（1. School of Resources Environment and Materials, Guangxi University, Nanning 530000, China;
2. Innovation Center for Metal Resources Utilization and Environment Protection, Guangxi University, Nanning 530000, China）
Abstract:The density of electronic states method was used to study the relationship between structures and activity of sulfide floatation collectors such as xanthate, aerofloat and thocarbamate. The results show that delocalization and orbital hybridization could better reflect the collecting and selectivity of flotation reagents. The states density of double-bonded sulfur atom in xanthate is the most active, while that of single-bonded sulfur atom in xanthate ion. Moreover, the states density of straight chain xanthates (C2-C5) increases with the alkyl chain growth. The order of the states density of xanthate isomers is as follows: isopropyl xanthate＞n-propyl xanthate, isobutyl xanthate＞n-butyl xanthate and n-pentyl xanthate＞isopentyl xanthate; The electronic states density of 3418A in aerofloat is relatively maximum, showing the stronger electron activity. Thocarbamate with different structures changes its states density of nitrogen atom more than that of sulfur atom, which is beneficial to improve the chelating ability of thocarbamate collectors.
Key words: flotation reagent; density of states; delocalization; orbital hybridization
