Functionalization of pentagon–pentagon edges of fullerenes by cyclic polysulfides: A DFT study

Catalysis by hybrid sp2/sp3nanodiamonds and their role in the design of advanced nanocarbon materials

“…235 By studying using DFT the reactivity of the C 20 -C 80 fullerene series, Anafcheh et al indicated a correlation in various reactions between the H-abstraction from the primary and secondary C-H bonds of hydrocarbons with the curvature degree. 236,237 There are thus limited data, which indicate the role of the curvature (in graphene or equivalent structures) in creating reactive sites, which is schematically illustrated in Fig. 25, although clearly should be differentiated by irreversible reaction (as often occurs on fullerene materials) and catalytic reaction, in which a mechanism close to the catalytic site should be present.…”

Absorption mechanism, structural and electronic properties of MC19 (M = B and Si) fullerenes with 1-acetylpiperazine

“…Theoretical approaches provide useful insights for studying molecular systems before going into experimental investigations. Density functional theory (DFT) has been widely used as a theoretical approach (Anafcheh et al., 2016; Anafcheh and Ghafouri, 2014; Dheivamalar and Sugi, 2015; Handy et al., 1993; Handy et al., 1996; Hassani and Tavakol, 2014; Helgaker et al., 1999; Lee and Boo, 1996; Li et al., 2015; Stephens et al., 1994). Piperazine and its derivatives have been the target of research in the production of anti-microbial and anti-carcinogenic pharmacological agents, in a series of therapeutic processes and in the synthesis of complexes and clathrates (Beyeh et al., 2010; Hatnapure et al., 2012; Long et al., 2010; Parlak et al., 2009a, 2009b).…”