Orientation of a Water Molecule: Effects on Electronic Nature of the C59N Cage

被引：12
|
作者：
Hashikawa, Yoshifumi [1 ]
Murata, Michihisa [1 ]
Wakamiya, Atsushi [1 ]
Murata, Yasujiro [1 ]
机构：
[1] Kyoto Univ, Inst Chem Res, Kyoto 6110011, Japan
来源：
JOURNAL OF ORGANIC CHEMISTRY | 2017年 / 82卷 / 08期
关键词：
MRI CONTRAST AGENTS; FULLERENE C-60; DERIVATIVES; H2O-AT-C-60; THERAPY; DIMERS; ESR;
D O I：
10.1021/acs.joc.7b00453
中图分类号：
O62 [有机化学];
学科分类号：
070303 ; 081704 ;
摘要：
A hydrogen-bonding network is a key impelling force for an assembly in bulk water. The fullerene cage can incarcerate a water molecule without hydrogen-bonding. Herein, we focused on spin system H2O@C59N center dot. The H-1 NMR relaxation time of entrapped H2O was significantly reduced by the paramagnetic effect. Interestingly, the electron affinity and ionization energy were suggested to vary depending on the orientation of entrapped H2O owing to the degree of the partial charge transfer from entrapped H2O to C59N.
引用
收藏
页码：4465 / 4469
页数：5
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