C₇₀ Fullerene Cage as a Novel Catalyst for Efficient Proton Transfer Reactions between Small Molecules: A Theoretical study.

ABSTRACT: When acids are supplied with an excess electron (or placed in an Ar or the more polarizable N₂ matrix) in the presence of species such as NH₃, the formation of ion-pairs is a likely outcome. Using density functional theory and first-principles calculations, however, we show that, without supplying an external electron or an electric field, or introducing photo-excitation and -ionization, a single molecule of HCl or HBr in the presence of a single molecule of water inside a C₇₀ fullerene cage is susceptible to cleavage of the σ-bond of the Brønsted-Lowry acid into X^- and H⁺ ions, with concomitant transfer of the proton along the reaction coordinate. This leads to the formation of an X^-···⁺HOH₂ (X = Cl, B

SUBMITTER: Varadwaj PR 

PROVIDER: S-EPMC6650427 | biostudies-literature | 2019 Jul

REPOSITORIES: biostudies-literature