Single-Sided Delocalized Polarization of the C60 Cage and Reduced Infrared Intensities and Dipole Moment of H2O@C60

IF 2.7 2区 化学 Q3 CHEMISTRY, PHYSICAL
Hajime Torii*, Shumpei Sadai, Yoshifumi Hashikawa*, Yasujiro Murata and Yuka Ikemoto*, 
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引用次数: 0

Abstract

The C60 fullerene cage can encapsulate a small molecule like water and provides room to leave the encapsulated component rather isolated, but the true nature of the intracomplex interactions should be further elucidated for better understanding and utility of this series of complexes. Here, an analysis toward this goal is conducted for H2O@C60 by infrared spectral measurements and theoretical calculations. It is shown that the response of the π electrons of the C60 cage upon encapsulating a water molecule is single-sided and delocalized in that the electron density is partially transferred from the −z side to the +z side of the cage (when the z axis is taken along the water dipole) but almost only inside the cage, explaining the significant reduction of the dipole moment and the infrared intensities. Those infrared intensities have a large temperature dependence in a way that the bands gain intensities upon lowering the temperature down to 10 K, possibly due to coupling with lattice phonons.

Abstract Image

C60笼的单面离域极化与H2O@C60的红外强度和偶极矩的降低
C60富勒烯笼可以包封像水这样的小分子,并提供空间使被包封的成分相当孤立,但为了更好地理解和利用这一系列配合物,需要进一步阐明复合物内相互作用的真实性质。本文通过红外光谱测量和理论计算对H2O@C60进行了这一目标的分析。结果表明,C60笼中π电子在包裹水分子时的响应是单面和离域的,因为电子密度部分从笼的- z侧转移到+z侧(当z轴沿着水偶极子移动时),但几乎只在笼内,这解释了偶极矩和红外强度的显着降低。这些红外强度有很大的温度依赖性,在某种程度上,当温度降低到10 K时,波段会增加强度,可能是由于与晶格声子的耦合。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
The Journal of Physical Chemistry A
The Journal of Physical Chemistry A 化学-物理:原子、分子和化学物理
CiteScore
5.20
自引率
10.30%
发文量
922
审稿时长
1.3 months
期刊介绍: The Journal of Physical Chemistry A is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, and chemical physicists.
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