Selective sensing of ozone and the chemically active gaseous species of the troposphere by using the C20 fullerene and graphene segment

A [1 + 2] cycloaddition instead of usual [2 + 3] cycloaddition between the B12N12 cluster and methyl azide: Potential energy surface calculations and Born–Oppenheimer molecular dynamics simulations

“…One of those two had a 2.88 Å distance between a hydrogen atom of methyl azide and a nitrogen atom (N21) of the cluster (''Reactants'' in Figure 2), and the other one had a 2.54 Å distance between the terminal nitrogen atom of the azide Some previous reports revealed that [2 + 3] cycloaddition reactions between the 1,3dipoles and C 20 fullerene (or its derivatives) as dipolarophile proceed in a very fast and spontaneous manner. [45][46][47][48][49][50] However, in this project, it was observed that the [2 + 3] (Figure 2 and Table 1). On the other hand, TS (Con-A) and TS (Con-B) refer to [2 + 3] cycloadditions at positions A and B, respectively, while TS (Con-E) refers to [1 + 2] cycloaddition at position B (leaving an N 2 molecule).…”

“…Some previous reports revealed that [2 + 3] cycloaddition reactions between the 1,3dipoles and C 20 fullerene (or its derivatives) as dipolarophile proceed in a very fast and spontaneous manner. [45][46][47][48][49][50] However, in this project, it was observed that the [2 + 3] cycloaddition between the B 12 N 12 fullerene-like cluster (as dipolarophile) and methyl azide (as dipole) has a DG # of 29.38 kcal mol 21 (on position A) and 31.95 kcal mol 21 (on position B). Thus, [2 + 3] cycloaddition of azide to the B 12 N 12 cluster occurs very slowly or is nearly impossible.…”

Solvent effect on cycloaddition of C20 nanofullerene with indoline‐2‐one, at density functional theory

“…In nanomaterial science, the fullerene is displayed potential applications in medicinal chemistry, DNA cleavage, the biological activity, enzyme inhibition, and cytotoxicity. [ 1–4 ] The concerted Diels–Alder reaction with a nucleophile diene and an electrophile dienophile produces regioselectivite compound. [ 5 ] The reaction of C 60 nanocage with thioindoles experimentally is surveyed in the last two decades, but there is no report on reaction between α,β‐unsaturated indole‐2‐one and the reactive fullerene C 20 .…”

Characterization of IR spectroscopy, APT charge, ESP maps, and AIM analysis of C20 and its C20‐nAln heterofullerene analogous (n = 1–5) using DFT

“…[ 17 ] The nanostructures show diverse substituting possibilities. [ 18–43 ] Though the smallest hollow cages containing C 20 , C 24 , C 26 , and C 28 are not accessible as solid materials, characterization of endohedral M @C 28 + (where M = U, Hf, and Zr) via [ 44 ] mass spectrum provoked a broad number of computational studies on these species. Additionally, PGs of C 20 global minimum with 12 pentagons comprising C 2 , C 2 h , C i , D 3 d , and D 2 h exhibit singlet ground state.…”