Effects of hydroxyl group distribution on the reactivity, stability and optical properties of fullerenols

Abstract

We investigate the impact of hydroxyl groups on the properties of C(60)(OH)(n) systems, with n = 1, 2, 3, 4, 8, 10, 16, 18, 24, 32 and 36 by means of first-principles density functional theory calculations. A detailed analysis from the local density of states has shown that adsorbed OH groups can induce dangling bonds in specific carbon atoms around the adsorption site. This increases the tendency to form polyhydroxylated fullerenes (fullerenols). The structural stability is analyzed in terms of the calculated formation enthalpy of each species. Also, a careful examination of the electron density of states for different fullerenols shows the possibility of synthesizing single molecules with tunable optical properties.

Electrical properties of fullerenol C60(OH)10/Au interface

“…On the other hand, when the number of the OH groups approaches 24 the shifts of the HOMO level to lower energies and the LUMO level to higher energies occur in comparison with pure C 60 cage. 21 The charge transfer from the C 60 cage to the OH groups has been observed in this study by a C 1s peak shift as shown in Fig. 2(a).…”

Preparation of hydrophilic C60(OH)10/2-hydroxypropyl-β-cyclodextrin nanoparticles for the treatment of a liver injury induced by an overdose of acetaminophen

“…Preparation and characterization of C 60 (OH) 10 /HP-b-CD nanoparticles C 60 (OH) 10 (15 mg) was ground with a-CD (49 mg), b-CD (57 mg), g-CD (66 mg) or HP-b-CD (73 mg) in different molar ratios (generally 1:3 for guest:host), using an automatic magnetic agitating mortar (MNV-01, AS ONE, Tokyo, Japan) for 3 h at 4 C under reduced pressure [25]. The pulverized C 60 /CDs material was dispersed in water by ultrasonication for 5 min, to give approximately 1 mM of C 60 (OH) 10 . The resulting solutions were syringe-filtered through a 0.2 mm pore size filter.…”

“…The radical scavenging ability of C 60 (OH) 10 nanoparticles was studied using DPPH and ABTS radicals. Different concentrations of C 60 (OH) 10 nanoparticles (5e250 mM) were tested in 50% ethanolic solutions of DPPH (0.2 mM).…”

“…The ABTS solutions were diluted by 10% with PBS, and then mixed with sample solutions at a ratio of 9:1. The reaction of C 60 (OH) 10 with ABTS radicals was monitored based on the decrease in its absorbance at 734 nm [27], using Eq. (1).…”

“…Polyhydroxylated fullerenes (fullerenol, C 60 (OH) n ), some of the simplest C 60 derivatives, show improved solubility in aqueous media. The number of hydroxyl groups introduced into a C 60 molecule is a key factor for enhancing the hydrophilicity of the material as well as its biological activity [9,10]. Fullerenols are regarded as potential candidates for use in scavenging reactive oxygen species (ROS), which arise due to neuroprotective [11] and cytoprotective [12] effects by reducing oxidative stress.…”