摘要
用量子化学的从头算法 (abinition算法 )计算苯甲羟肟酸和苯甲氧肟酸分子模型 ,计算结果表明 ,苯甲羟肟酸分子为平面分子而苯甲氧肟酸为非平面分子 ,两者可以共存 ,苯甲氧肟酸比苯甲羟肟酸要稳定。当苯甲羟肟酸和苯甲氧肟酸与矿物表面的金属离子螯合时 ,与金属离子易形成O ,O五元环螯合物 ,而不是O ,N四元环螯合物。相对于乙羟肟酸 (乙氧肟酸 ) ,苯甲羟肟酸 (苯甲氧肟酸 )与矿物静电作用变小 ,正配键的能力降低 ,接受电子形成反馈键能力增强 ,使苯甲羟肟酸 (苯甲氧肟酸 )选择性提高。
The quantum chemical ab inition algorithm is used to calculate the molecules of benzyhydroimic acid and benzyhydramic acid. The results indicate that the benzyhydroimic acid molecule is complanate and the benzyhydramic acid is not. Both of them can coexist and the benzyhydramic acid is more stable than the benzyhydroimic acid. They chelated with the metal ions on the surface of the minerals to form O,O 5 ring complex rather than O, N 4 ring complex. Contrast with ethylic hyfdroxamic acid, the energy of static charge effect and the normal covalent bond between benzyhydroimic acid/benzyhydramic acid and the mineral decreases. But the energy of back covalent bond increases, it results in high selectivity of benzyhydroimic acid/benzyhydramic acid.
出处
《矿冶工程》
CAS
CSCD
北大核心
2004年第1期30-33,共4页
Mining and Metallurgical Engineering
