D5h C50X10:: Saturn-like fullerene derivatives (X=F, Cl, Br) -: art. no. 094305

被引：30

作者：

Chang, YF ^{[1
]}

Zhang, JP ^{[1
]}

Hong, B ^{[1
]}

Sun, H ^{[1
]}

An, Z ^{[1
]}

Wang, RS ^{[1
]}

机构：

[1] NE Normal Univ, Fac Chem, Inst Funct Mat Chem, Changchun 130024, Jilin, Peoples R China

来源：

JOURNAL OF CHEMICAL PHYSICS | 2005年 / 123卷 / 09期

关键词：

D O I：

10.1063/1.2012331

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：

Based on the recently reported D-5h C-50, the geometries and stabilities of its Saturn-like derivatives C50X10 (X=F, Cl, Br) have been investigated by DFT method. Compared with C-50, the equatorial carbon atoms in C50X10 have been saturated by halogens and change to sp(3) hybridization to release the large angle strain. Because the equatorial carbon atoms have been taken out of the pi system by the halogens "ring," the C50X10 system has been split into two well-delocalized conjugated annulene subunits, and then the electronic stabilization has been enhanced. (C) 2005 American Institute of Physics.

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页数：4

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