Pathways for the thermally induced dehydrogenation of C60H2

被引：20
作者：
Bettinger, HF
Rabuck, AD
Scuseria, GE
Wang, NX
Litosh, VA
Saini, RK
Billups, WE
机构：
[1] Rice Univ, Ctr Nanoscale Sci & Technol, Dept Chem MS60, Houston, TX 77005 USA
[2] Ruhr Univ Bochum, Lehrstuhl Organ Chem 2, D-44780 Bochum, Germany
来源：
CHEMICAL PHYSICS LETTERS | 2002年 / 360卷 / 5-6期
基金：
美国国家科学基金会;
关键词：
D O I：
10.1016/S0009-2614(02)00887-4
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：
The thermolysis of C60H2 to yield C-60 and H-2 was studied by hybrid density functional theory (B3LYP/6-311G**// B3LYP/3-21G). The concerted loss of dihydrogen requires an activation energy of 92 kcal mol(-1) at T = 452 K. An alternative radical mechanism, which is first order in the C60H2, concentration, has an activation energy at 452 K of only 61 kcal mol(-1). Monitoring of the C60H2 decomposition in 1,2-dichloro-[D-4]-benzene solution by NMR spectroscopy indicates a pseudo first-order reaction with an activation energy of 61.38 +/- 2.35 kcal mol(-1). (C) 2002 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：509 / 514
页数：6
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