The interaction between C70 (D5h) and X atom (X = H, F)

被引：3

作者：

Sun, Shaopeng ^{[1
]}

Sun, Jinlan ^{[1
]}

Hao, Ce ^{[1
,2
]}

Li, Shenmin ^{[3
]}

机构：

[1] Dalian Univ Technol, State Key Lab Fine Chem, Dalian 116024, Peoples R China

[2] Chinese Acad Sci, CNIC, Virtual Lab Computat Chem, Beijing, Peoples R China

[3] Dalian Univ, Liaoning Prov Key Lab Bioorgan Chem, Dalian 116622, Peoples R China

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2009年 / 901卷 / 1-3期

基金：

中国国家自然科学基金;

关键词：

C-70; Radical regioisomers; Potential energy surface; Representative patch; Density functional theory; GROUND-STATE; EPR-SPECTRA; C-60; HYDROGENATION; C70H2; C60O;

D O I：

10.1016/j.theochem.2009.01.003

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：

This Study investigates the interaction between C-70 and X (X = H and F), and the potential energy surface Of C70X radical. Our findings show that there are five distinct isomers of C70X on the Surface. The calculations on the structures and energies are further discussed thermodynamically using the density function theory method at the B3LYP/6-31G (d) level. In addition, the transition states, as well as reaction pathways of X (X = H and F) transferring between different key points on C-70 representative patch, are given to explore the possible reaction mechanism. Finally, the Stability Of C70X2 is discussed through the density functional theory. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：66 / 71

页数：6

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