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.

引用

页数：4

共 50 条

[1] Structural, Electronic and Spectroscopic Properties of C50 (D3) Derivatives: C50X12 (X = H, F, Cl, Br)
Jiang, Chen-Wei
Xie, Rui-Hua
Li, Fu-Li
Zhong, Wei-Ping
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 2009, 6 (02) : 379 - 389
[2] The interaction between C70 (D5h) and X atom (X = H, F)
Sun, Shaopeng
Sun, Jinlan
Hao, Ce
Li, Shenmin
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2009, 901 (1-3): : 66 - 71
[3] From the molecular behaviors of fullerene derivatives C50X2 (X = H, F, Cl, Br, OH) to the general parallels among isostructural derivatives of fullerenes and carbon nanotubes
Xu, Xiufang
Shang, Zhenfeng
Li, Ruifang
Cai, Zunsheng
Zhao, Xuezhuang
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2009, 11 (38) : 8560 - 8569
[4] The chemical nature of the ⊕C-H•••X- (X=Cl or Br) interaction in imidazolium halide ionic liquids -: art. no. 044504
Wang, Y
Li, HR
Han, SJ
JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (04):
[5] Structure and electronic properties of Al13X (X=F, Cl, Br, and I) clusters -: art. no. 155439
Jung, JH
Kim, JC
Han, YK
PHYSICAL REVIEW B, 2005, 72 (15)
[6] Photodissociation spectroscopy of Mg+-C6H5X (X=H, F, Cl, Br)
Yang, X
Gao, KL
Liu, HC
Yang, SH
JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (23): : 10236 - 10246
[7] Structure, Stability, and Thermochemistry of the Fullerene Derivatives C64X6 (X = H, F, Cl)
Xu, Lei
Shao, Xueguang
Cai, Wensheng
JOURNAL OF PHYSICAL CHEMISTRY A, 2009, 113 (40): : 10839 - 10844
[8] Stabilities, aromaticity, infrared spectra, and optical properties of exohedral fullerene derivatives C76X18(X = H, F, Cl, and Br)
Chunmei Tang
Shengwei Chen
Weihua Zhu
Aimei Zhang
Kaixiao Zhang
Mingyi Liu
The European Physical Journal D, 2014, 68
[9] Stabilities, aromaticity, infrared spectra, and optical properties of exohedral fullerene derivatives C76X18(X = H, F, Cl, and Br)
Tang, Chunmei
Chen, Shengwei
Zhu, Weihua
Zhang, Aimei
Zhang, Kaixiao
Liu, Mingyi
EUROPEAN PHYSICAL JOURNAL D, 2014, 68 (02):
[10] Electronic structures, stabilities, and spectroscopies of the fullerene derivatives C68X4 (X = H, F, Cl)
Xu, Lei
Shao, Xueguang
Cai, Wensheng
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2010, 945 (1-3): : 33 - 38

← 1 2 3 4 5 →