Boron-Doped Endohedral Metallofullerenes: Synthesis and Computational Analysis of a Family of Heteroatom-Doped Molecular Carbons.

Gas-phase synthesis and detection of boron-doped nitride clusterfullerenes and a large variety of monometallofullerenes have been achieved using a pulsed laser vaporization cluster source. Density functional theory (DFT) calculations show that the electronic structures of boron-doped endohedral metallofullerenes differ from those of the pristine all-carbon cages due to the lack of one electron upon boron substitution. For monometallofullerenes, this is likely the main reason for the somewhat different abundance distribution observed for boron-doped with respect to all-carbon cages.

Heterometallic Transition Metal Oxides Containing Lewis Acids as Molecular Catalysts for the Reduction of Carbon Dioxide to Carbon Monoxide with Bimodal Activity.

Electrocatalytic CO reduction (e-CORR) to CO is replete with challenges including the need to carry out e-CORR at low overpotentials. Previously, a tricopper-substituted polyoxometalate was shown to reduce CO to CO with a very high faradaic efficiency albeit at -2.5 V versus Fc/Fc.

CaY@C: Exploring Molecular Qubits with Ca-Y Metal-Metal Bonds.

Metal-metal bonding is crucial in chemistry for advancing our understanding of the fundamental aspects of chemical bonds. Metal-metal bonds based on alkaline-earth (Ae) elements, especially the heavier Ae elements (Ca, Sr, and Ba), are rarely reported due to their high electropositivity. Herein, we report two heteronuclear di-EMFs CaY@(6)-C and CaY@(5)-C, which contain unprecedented single-electron Ca-Y metal-metal bonds.

Electron-beam-promoted fullerene dimerization in nanotubes: insights from DFT computations.

Fullerene dimerization inside a peapod is analyzed at DFT level by characterizing the stationary points and deriving the energy profile of the initial and reversible process named phase 1. We find that the barriers for the radical cation mechanism are significantly lower than those found for the neutral pathway. The peapod is mainly providing one-dimensional confinement for the reaction to take place in a more efficient way.