On the Polarity of Buckminsterfullerene with a Water Molecule Inside

被引：39

作者：

Ensing, Bernd ^{[1
]}

Costanzo, Francesca ^{[2
]}

Silvestrelli, Pier Luigi ^{[2
,3
]}

机构：

[1] Univ Amsterdam, Vant Hoff Inst Mol Sci, NL-1098 XH Amsterdam, Netherlands

[2] Univ Padua, Dipartimento Fis & Astron G Galilei, I-35131 Padua, Italy

[3] DEMOCRITOS Natl Simulat Ctr, Trieste, Italy

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2012年 / 116卷 / 49期

关键词：

WANNIER FUNCTIONS; AB-INITIO; DENSITY; THERMOCHEMISTRY; APPROXIMATION;

D O I：

10.1021/jp311161q

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Since the recent achievement of Kurotobi and Murata to capture a water molecule in a C-60 fullerene (Science 2011, 333, 613), there has been a debate about the properties of this H2O@C-60 complex. In particular, the polarity of the complex, which is thought to be underlying the easy separation of H2O@C-60 from the empty fullerene by HPLC, was calculated and found to be almost equal to that of an isolated water molecule. Here we present our detailed analysis of the charge distribution of the water-encapsulated C-60 complex, which shows that the polarity of the complex is, with 0.5 +/- 0.1 D, indeed substantial, but significantly smaller than that of H2O. This may have important implications for the aim to design water-soluble and biocompatible fullerenes.

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页码：12184 / 12188

页数：5

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