(1. 廣西大學(xué) 資源環(huán)境與材料學(xué)院，南寧 530000；
2. 廣西大學(xué) 金屬資源高效利用及環(huán)境保護(hù)協(xié)同創(chuàng)新中心，南寧 530000)
摘 要: 采用電子態(tài)密度研究了黃藥、黑藥和硫氨酯等硫化礦浮選捕收劑的電子結(jié)構(gòu)與性能的關(guān)系。結(jié)果表明：電子態(tài)密度的離域性和軌道雜化作用較好地反映浮選藥劑捕收性和選擇性的強(qiáng)弱；黃藥分子中雙鍵硫原子的態(tài)密度最活躍，而黃藥離子中單鍵硫原子的態(tài)密度最活躍；直鏈黃藥(C2~C5)的態(tài)密度隨烴基碳鏈的增長(zhǎng)逐漸增強(qiáng)；丙基黃藥和丁基黃藥異構(gòu)體的態(tài)密度強(qiáng)于相應(yīng)的正構(gòu)體的態(tài)密度，而正戊基黃藥的態(tài)密度稍強(qiáng)于異戊基黃藥的態(tài)密度；黑藥中3418A的電子態(tài)密度相對(duì)最大，表現(xiàn)出更強(qiáng)的電子活性；不同結(jié)構(gòu)的硫氨酯其氮原子的態(tài)密度變化比硫原子的大，這有利于改善硫氨酯捕收劑的螯合能力。
關(guān)鍵字: 浮選藥劑；態(tài)密度；離域性；軌道雜化
（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
