摘要
应用分子力学/分子动力学模拟方法研究了4种带状修饰的杯[4]吡咯对卤素阴离子的识别作用.模拟结果表明,加入带状修饰链和调节链长可以增强对某种特殊卤素阴离子的识别,在这个过程中,卤素阴离子与杯[4]吡咯NH上的氢形成的多氢键使主体分子与阴离子形成稳定复合物,同时带状修饰链通过改变杯吡咯空腔大小影响主体分子与卤素阴离子的氢键相互作用,从而调节了对不同阴离子的识别能力.
Anion-binding chemistry has emerged in recent years as one of the most intensely explored areas of supramolecular chemistry. The binding of different halide anions to four strapped calix [ 4 ] pyrroles was studied by means of molecular mechanics and molecular dynamics simulations methods. The results indicate that the anion binding ability of calix [ 4 ] pyrrole-type systems could be effectively tuned by modifying the length and nature of the bridging straps. In this process, it was the most stable conformation upon anion binding due to the formation of four NH-halide hydrogen bond, simultaneity, the difference of cavity by modifying straps adapted themselves to different halide anion.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2006年第2期336-339,共4页
Chemical Journal of Chinese Universities
基金
国家自然科学重点基金(批准号:29832050)
教育部高等学校骨干教师资助计划
天津市科委'南开之星'高性能计算项目基金(批准号:043185111-5)资助
关键词
吡咯
分子力学
分子动力学
阴离子识别
Strapped Calix [ 4 ] pyrrole
Molecular mechanics
Molecular dynamics
Recognition of halide anions
