A Theoretical Investigation Into the 1,3-Dipolar Cycloaddition of Azidotrimethylsilane Onto Nanographene

The mechanism of the 1,3‐dipolar cycloaddition reaction of azidotrimethylsilane (ATS) onto nanographene (NG) is thoroughly investigated at the B3LYP/6‐31G(d,p) level. Calculations reveal that the reaction occurs through a two‐step reaction mechanism. The first step is the chemical adsorption and the...

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Veröffentlicht in:	Chemphyschem 2012-02, Vol.13 (3), p.741-750
Hauptverfasser:	Yuan, Yanli, Chen, Peiyu, Ren, Xingye, Wang, Hongming
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemistry cycloaddition density functional calculations electron density Exact sciences and technology General and physical chemistry graphene reactive site Surface physical chemistry
Online-Zugang:	Volltext
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