水合单核铝到二聚铝形态的键合水分子活性变化研究  

Investigation on the changes in reactivity of bound water molecules from aqueous monomeric aluminum to dimeric aluminum species

作　　者：金晓艳[1] 林玲 王林玉 钱佳佳 蒋雪月[1] 

机构地区：[1]阜阳师范学院化学与材料工程学院,安徽阜阳236037

出　　处：《阜阳师范学院学报（自然科学版）》2017年第4期29-34,共6页Journal of Fuyang Normal University(Natural Science)

基　　金：国家自然科学基金项目(21313021);安徽省高校自然科学研究重大项目(KJ2017ZD28);安徽省大学生创新训练计划项目(201610371044)资助

摘　　要：采用密度泛函方法研究了水溶液中单核铝形态和二聚铝形态中键合水分子的活性。计算结果表明,单核铝发生聚合形成二聚铝形态导致键合水分子的活性明显增加。对单核铝而言,水解和氟离子取代均会增加水分子的活性,而对于二聚铝形态,由于羟桥和分子内氢键的出现,水解和氟离子取代对活性无明显影响。该结果为进一步揭示铝形态的水解聚合机制提供了重要的动力学参数。Density functional theory was employed to investigate the reactivity of bound water molecules on monomeric and dimeric aluminum species in aqueous solution. The computational results suggest that the reactivity of bound water increases from monomeric aluminum to dimeric aluminum species. As for monomeric aluminum, both hydrolysis and the replacement of fluorine ion cause the enhancement of reactivity. However, both hydrolysis and the replacement of fluorine ion has almost no influence on the reactivity of dimeric aluminum species due to the presence of hydroxyl bridge and intramolecular hydrogen bond.

关 键 词：密度泛函 单核铝 二聚铝 键合水分子活性 

分 类 号：O612.3[理学—无机化学]