Developing a comprehensive method to compute bond orders is a problem that has eluded
chemists since Lewis's pioneering work on chemical bonding a century ago. Here, a …

In the present study we have introduced a new scheme for chemical bond analysis by
combining the Extended Transition State (ETS) method [Theor. Chim. Acta 1977, 46, 1] with …

Actinide-ligand bonds with high multiplicities remain poorly understood. Decades ago, an
effect known as 6p pushing from below (PFB) was proposed to enhance actinide covalency …

Bond order is an important concept for understanding the nature of a chemical bond. In this
work, we propose a novel definition of bond order, called the Laplacian bond order (LBO) …

Despite decades of efforts, the actinide–carbon triple bond has remained an elusive target,
defying synthesis in any isolable compound. Herein, we report the successful synthesis of …

Methods All calculations were performed with the Amsterdam Density Functional (ADF)
module of the AMS2021 software package at the M06-2X/TZ2P level of theory 5–7, 12. The …

We report the observation of a manganese-centered tubular boron cluster (MnB 16−), which
is characterized by photoelectron spectroscopy and ab initio calculations. The relatively …

The chemical bonding in actinide compounds is usually analyzed by inspecting the shape
and the occupation of the orbitals or by calculating bond orders which are based on orbital …

The Au (CN) 2− ion is the most stable Au compound known for centuries, yet a detailed
understanding of its chemical bonding is still lacking. Here we report direct experimental …

We have in the present account analyzed the bonding in β-agostic alkyl complexes between
the carbon chain (R) and the transition metal center. The analysis is based on a recently …