Cycloaddition Of Dichlorocarbene Onto Finite Size Graphene Sheets: Dft Study

722 words - 3 pages

Unique properties and perfect structures of fullerenes and carbon nanotubes (CNTs) predetermine their great influence on nanotechnologies. These nanoclusters demonstrate outstanding mechanical, physical, chemical, electronic and optical properties and have attracted enormous attention of researchers worldwide [1-7].
Graphene, planar sheet of sp2-bonded carbon atoms, is the fundamental component of graphite and carbon nanotubes. The discovery of Geim and Novoselov in 2004 [8] has generated intense activity on graphene research. Sophisticated low-dimensional features and exceptional mechanical properties have given rise to many technological applications of pristine graphene in various fields. Its usage in electronic and optical devices, energy storage systems and composite materials, chemical sensors and drug delivery was suggested [9-16]. Soon after, the chemical functionalization of graphene became a center of interest in modern physics and chemistry [11]. The main motivations of these experimental and theoretical studies were modification of electronic properties via changing the band gap, potential use of functionalized graphene for hydrogen storage, search for techniques to massively produce ‘cheap’ graphene by chemical reduction of graphene oxide, oxidation and subsequent unzipping of graphene as a method to create graphene nanostructures of a given size [17-20] . However, the reactivity of graphene as a planar sheet is much worse than those of CNTs and fullerenes. Therefore, only a few functionalization techniques have been transferred from fullerene to graphene chemistry, such as azo, aryne and nitrene additions [21-23], Claisen rearrangement [24], 1,3-dipolar and Diels–Alder cycloadditions [25, 26].
Carbenes (CR2, R = H, F, Cl, CH3, CN and NO2) are divalent carbon species. They have been widely applied for the synthesis of cyclopropanes and have received much attention, both experimentally and theoretically. Recently, the addition of carbenes onto fullerenes and nanotubes has been studied in detail. Most of the works reported the addition of dichlorocarbene (CCl2) on sidewalls of both CNTs [27] and boron nitride nanotubes [28], whereas a few papers investigated diaryl-carbene [29], modified diazirines [30], and carbene introduction [31] on fullerenes. Thus, Ismaili et.al., involving a photoinitiated carbene addition approach, prepared a nanohybrid consisting of gold nanoparticles covalently attached to multiwalled CNTs [32]. Luksirikul et.al.,...

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