In silico capture and activation of methane with light atom molecules

Article Chemistry, Physical

In silico capture of noble gas atoms with a light atom molecule

Stefan Mebs et al.

Summary: This study demonstrates the capture and binding of noble gas atoms using a designed ligand system. The ligand system shows varying degrees of chemical interaction with different noble gas atoms, with stronger interactions observed in heavier atoms. Real-space bonding indicators provide insights into the size and shape of the atoms in the molecule.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022)

添加到收藏夹

Article Chemistry, Physical

In silico activation of dinitrogen with a light atom molecule

Stefan Mebs et al.

Summary: The N N triple bond can be cleaved in silico with a molecule containing C, H, Si, and P. The presence of two silyl cations and two P atoms in a flexible arrangement is essential for energy efficient N-2-activation. The non-bonding lone-pair electrons of the P atoms serve as donors towards N-2, whereas the lone-pairs of N-2 donate into the silyl cations. The N - N bond distance is increased in the adduct, making it prone to subsequent addition and breaking of the triple bond.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022)

添加到收藏夹

Article Chemistry, Multidisciplinary

Methane activation by a borenium complex

Yizhen Liu et al.

Summary: The selective functionalization of methane under relatively mild conditions is achieved in this study, with the activation of methane leading to the conversion of methane to MEBcat through a synthetic cycle. The study demonstrates the potential of using non-metal elements for sustainable and less environmentally impactful transformations.

CHEM (2021)

添加到收藏夹

Article Chemistry, Physical