The viability of the Diels-Alder (DA) cycloaddition of conjugated dienes onto the sidewalls of single-wall carbon nanotubes is assessed by means of a two-layered ONIOM(B3LYP/6-31G*: AM1) approach. Whereas the DA reaction of 1,3-butadiene on the sidewall of an armchair (5,5) nanotube is found to be unfavorable, the cycloaddition of quinodimethane is predicted to be viable due to the aromaticity stabilization at the corresponding transition states and products.

By means of a two-layered ONIOM (B3LYP/LANL2DZ:UFF) approach, we predicted the viable oxidation of the sidewalls of single-wall carbon nanotubes by transition metal oxide (OsO4), which gives rise to osmate ester adducts on the nanotube sidewall. We believe that the as-formed osmate ester adducts can be a good starting point for further functionalization, hence, introducing high flexibility to carbon nanotubes for further manipulations for various potential applications.

Formation of a bilayer or a multilayer organic thin film on semiconductor surfaces is promising for the manufacture of new-generation microelectronic/nanoelectronic materials. A prerequisite for realization of such a goal is the formation of monolayer organic thin films with reactive functional groups exposed as a template for further chemical manipulations. We report herein a theoretical prediction that attachments of diacetylenes on Si(100)-2

Ozonization of the sidewalls of single-wall carbon nanotubes (SWNT) has been investigated by means of 2-layered ONIOM(B3LYP/6-31G*: AM1) calculations. The theoretical calculations reveal that the 1,3-dipolar cycloaddition (1,3-DC) of ozone (O3) onto the sidewalls of a (5,5) carbon nanotube is site-selective and facile with a small activation barrier of 1.4 kcal/mol. The desorption of ozone from the thus-formed ozonide was found to be favorable over the decomposition process that gives rise to epoxy adduct and O2 upon thermal activation. This work implies the possibility of functionalizing the sidewalls of SWNTs by means of 1,3- dipolar cycloadditions of 1,3-dipolar molecules.