Distinction in deprotonation for oxygen-containing teams on sp2 and sp3 carbons: Fullerenes, Nanotubes and Carbon Nanostructures: Vol 0, No 0

Summary

Does the hybridization of the floor of carbon nanoparticles (CNPs) have an effect on the properties of the floor carboxyl and hydroxyl teams and the options of their deprotonation in water? To reply these questions on this work the constructions of graphite-and diamond-like carbon cells with OH and COOH teams optimized by the DFT technique had been studied. It was discovered that in the identical suspensions the OH and COOH teams deprotonate simpler being on carbon with sp² hybridization somewhat than sp³. Theoretical estimates have proven that in aqueous suspensions of CNPs, “remoted” carboxyl COOH teams on sp²/sp3 hybridized carbon websites have pK_a within the ranges of three.5–4.5/4.5–5, and the hydroxyl OH teams – within the ranges of 8.5–10/15–18, respectively. The conclusions made on the premise of theoretical calculations concerning the options of deprotonation of floor teams of CNPs are experimentally confirmed by the adjustments of the zeta-potentials of oxidized detonation nanodiamonds with the change of the pH of the setting.