Theoretical study on the sequential hydroxylation of C₈₂fullerene based on Fukui function

Exploring the chemical bonding, infrared and UV–vis absorption spectra of OH radicals adsorption on the smallest fullerene

“…For this reason, the density functional theory (DFT) method is considered to search all stationary points on their potential energy surfaces as it has been widely applied in various disciplines to probe the structural and electronic properties. Rivelino et al [18] investigated the structural stability, electronic property and vibrational spectra of fullerenols C 60 (OH) n (n = 1-36) using the density functional theory methods, and it is evidenced an important effect related to the weak chemical reactivity of a possible C 60 (OH) 24 isomer. Yang et al [19] investigated the structural aromaticity and 13 C nuclear magnetic resonance spectra of water-soluble polyhydroxylated fullerenes C 60 (OH) 24 , and shown that the energetically favorable conformation is found by locating OH groups on the equator of C 60 surface, but for large fullerenols C 82 (OH) n (n = 1, 2, 3 and 4) the most stable configurations of OH groups adsorbed on C 82 surface is predicted to be on deshielded (isotropically and anisotropically) sites [20].…”

“…For example, Xu et al [15,16] studied the water-soluble derivatives C 60 (OH) x (x = 22,24), and found that the derivatives have the potential usage as an inhaled drug delivery, in which the hydroxyl radicals play key roles in asthma and chronic obstructive pulmonary diseases, the physical behavior of fullerenol products was observed to significantly differ from the parent materials [17]. In fact, there is a great challenge to find the global minima of the fullerenols, and the derivatives present a strong structural flexibility due to the rotation of the OH groups around the C-O bonds which are distributed differently on fullerene surface.…”

Reactivity Indexes and Structure of Fullerenes

“…As our work group has studied fullerenes and their reactivity [7,16,[62][63][64][65] and it has been proposed that C 60 might be an ideal candidate for trapping nitrogen by a polymer [53,54], the intention now is to show that C 70 might also be an alternative way of storing polynitrogenous species, contributing to the development of new materials in the future.…”

“…These types of fullerenes have proved to be extremely interesting, both for medical applications and for their possible applications in material sciences [4][5][6][7][8]. With respect to heterofullerenes, the substitution of carbon atoms by boron, nitrogen and silicon has been proposed; in the case of the first two, these have regularly been as -BN-pairs, thus ensuring that isoelectronic species are obtained, although this has not necessarily been the only purpose; in the case of silicon, the main motive has been to search for useful applications in electronics [9][10][11][12][13][14][15][16][17][18][19][20][21].…”

“…We attribute this mainly to the stabilization of charges by the cage. N 7 . Of isomers identified in this system, lowest energy consisted of an N 5 -N 2 partnership, similar to that found previously for C 60 [53,54].…”