摘要
采用B3LYP方法模拟研究了尿素无氟(A)及含氟(B)含碘衍生物对Cl-的识别机理,结果表明尿素衍生物受体分子A及B分别以其结构中的2个N—H键和2个C—I键与卤素阴离子间形成4个弱键进行识别.对于A┅Cl-体系,识别作用包括2个N—H┅Cl-红移氢键和2个C—I┅Cl-蓝移卤键弱相互作用;对于B┅Cl-体系,识别作用包括2个N—H┅Cl-红移氢键和2个C—I┅Cl-红移卤键弱相互作用;在A┅Cl-和B┅Cl-识别体系中相互作用能ΔEcp分别为-121.78和-179.71kJ/mol,即含氟受体B对Cl-具有较好的识别能力.
The recognition interactions of the urea-based non-involving fluorine （A） and involving flu orine （B） derivation receptors for the chlorine anion （C1-） were simulated and discussed by using the density function Becke, three-parameter, Lee-Yang-Parr method. The results showed that recognition mechanism was performed by using four coordination weak bonds, which include two N-H-C1 hy drogen bonds and two C-I-C1 halogen bonds. The calculated interaction energies （AEce） of the two systems （A-C1 and B-C1- ） are - 121.78 and - 179. 71 k J/mol, respectively. So, the urea-based in volving fluorine derivation receptor （B） Dresents the better recognition capable for the C1 .
出处
《化工科技》
CAS
2013年第5期38-42,共5页
Science & Technology in Chemical Industry
关键词
离子识别
氯离子
弱键
Anion recognition
Chlorine anion
Weak bond
