| 金属离子与壳聚糖配位氧原子相互作用的密度泛函理论研究 |
| |
| 引用本文： | 吕仁庆.金属离子与壳聚糖配位氧原子相互作用的密度泛函理论研究[J].烟台师范学院学报(自然科学版),2008(1). |
| |
| 作者姓名： | 吕仁庆 |
| |
| 作者单位： | 中国石油大学(华东)化学化工学院,山东东营257061 |
| |
| 摘 要： | 采用DMol3密度泛函理论方法研究了Cu2+,Fe2+,Mn2+与壳聚糖中3种不同化学环境氧原子的相互作用.初始结构采用悬式模型(pendantmodel),利用竞争配位法设计了H2O和OH-分别与Cu2+相互作用形成六配位、与Fe2+和Mn2+相互作用形成七配位的中性络合物.9个初始结构在GGA水平上,利用非对称限制法、自旋非限制法及BLYP/DND法进行了全优化和频率分析.研究结果表明,对于Cu2+,由于Jahn-Teller效应,其络合物为四配位;Fe2+和Mn2+主要形成五配位或四配位的络合物;壳聚糖中只有C3位上的羟基O3′能与3种金属离子发生配位作用.
|
| 关 键 词： | 壳聚糖 金属离子 竞争配位法 悬式结构 密度泛函理论 |
Studies on the Density Functional Theory of Interactions between Metal Ions and Coordinative Oxygen of Chitosan |
| |
| Institution: | Lü Ren-qing(College of Chemistry and Chemical Engineering; China University of Petroleum(East China); Dongying; 257061; China); |
| |
| Abstract: | Based on the density functional theory(DFT) of the DMol3,the interactions between Cu2+,Fe2+,Mn2+ and various oxygen atoms of chemical environment in chitosan are studied.The competitive coordination method was introduced and initial structures were designed as pendant model to neutralize the Cu2+ complexes binding H2O and/or OH-with hexa-coordination,the Fe3+,Mn2+ complexes binding H2O and/or OH-with hepta-coordination.The nine initial conformations were optimized and their frequencies were analyzed at the ... |
| |
| Keywords: | chitosan metal ions competitive coordination method pendant model density functional theory |
| 本文献已被 维普 等数据库收录！ |
