摘要
用量子化学方法计算了６个咪唑啉型化合物及其与铁原子的化学吸附作用能，探讨了这种作用能与缓蚀性能的关系．得到咪唑啉环上氮与铁的配位键长、双原子作用能以及重叠集居数．研究发现具有ｐ－π共轭体系的咪唑啉以及在环上引入供电子基团或取代芳烃，能增强氮与铁原子的化学吸附作用力．计算结果可为设计性能较好的新型咪唑啉缓蚀剂提供有用的信息．
Molecular geometry and chemical adsorption of six imidazolines and Fe atom have been calculated by quantum chemistry methods. The adsorption energy, ligand bond lengths,diatomic energy and overlap population between the N atom and Fe atom were obtained. It is fund that imidazoline with a p-π conjugation property and introduction of electron releasing substituent or conjugation system on the C(2) atom will remarkably strengthen chemical adsorption of N atom on the metal surface. It may be to provide an information for the design of new inhibitors to improve inhibition efficiency.
出处
《分子科学学报》
CAS
CSCD
2000年第2期102-105,共4页
Journal of Molecular Science
基金
石油天然气总公司油田化工新技术推广项目!97-9504-4
关键词
咪唑啉
缓蚀性能
量子化学
化学吸附作用能
铁
imidazoline
inhibition efficiency
quantum chemistry
chemical adsorption
interaction energy
