Addition of diazomethane to armchair single-walled carbon nanotubes and their reaction sequences: A computational study

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• 作者：Banchob Wanno ; A.J. Du ; Vithaya Ruangpornvisuti ; Sean C. Smith
• 刊名：Chemical Physics Letters
• 出版年：2007
• 期刊代码：7_00092614
• 类别：ph
• 出版时间：27 February 2007
• 卷：436
• 期：1-3
• 页码：218-223
• 文件大小：797 K

摘要

The sidewall additions of diazomethane to (n, n), n = 3–10 armchair single-walled carbon nanotubes (SWCNTs) on two different orientations of C–C bonds have been studied using the ONIOM(B3LYP/6-31G(d):PM3) approach. The binding energies of SWCNTs complexes with CH₂N₂, CH₂ and their transition-state structures were computed at the B3LYP/6-31G(d) level. The effects of diameters of armchair SWCNTs on their binding energies were studied. Relative reactivities of all the SWCNTs and their complexes based on their frontier orbital energies gaps are reported.