Disproportionation of superoxide to peroxide and O2 generates the highly reactive singlet O2, which needs to be avoided for highly reversible metal–O2 batteries.
21 December 2020 in Journal of Chemical Information and Modeling
The origin-independent current density induced by a perpendicular magnetic field in the infinitene molecule has been calculated, confirming the recently presented result by Orozco-Ic et al. ( Phys. Chem. Chem. Phys. 2022, 24, 6404-6409) of two disjointed global current pathways along the edges formed by 24 carbon atoms having the form of the infinity symbol. The current strength has been assessed along the C-C bonds forming the two separate circuits, whose particular shape provides a diamagnetic exaltation which is only 73% of the expected value for this aromatic molecule. Through space currents have been found along the bond paths determined by the electron density gradient, whose strength is 10% that of the aromatic benzene ring current. It is shown that the pair of high-field 1H NMR experimental signals carry the signature of the two global currents, which are counterrotating inside the fjord regions with respect to the rim of the coronene subunits.
21 June 2021 in Physical Chemistry Chemical Physics
Off-diagonal hypervirial relationships, combined with quantum mechanical sum rules of charge-current conservation, offer a way to test electronic excited-state transition energies and moments, which does not need any external reference.