| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5419011 | Journal of Molecular Structure: THEOCHEM | 2006 | 8 Pages |
Abstract
The calculations based on AM1 and PM3 methods suggest that the cycloaddition between the nitrene (HN:) group and (5,5) armchair single-walled carbon nanotube (ASWCNT) produces four isomers, and their thermodynamic stability can be described as follows, V-open >V-closed >S-open >S-closed. The kinetic analysis, however, suggests that the predominant forms are S-open and V-open in the mixture of HN
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Authors
Chong Zhang, Rui fang Li, Yunxiao Liang, Zhenfeng Shang, Guichang Wang, Yumei Xing, Yinming Pan, Zunsheng Cai, Xuezhuang Zhao, Chengbu Liu,