In a recent Nature Communications paper, extensive bonding analysis is used to dispute a previous claim on the nature of the Li-C chemical bond. This work involved Prof. Jordi Poater of the IQTCUB institute of...
Generally, main group elements prefer obeying the 8-electron rule; while the transition metal elements tend to follow the 18-electron rule. Recently, scientists reported the isolation and spectroscopic identification of the eight-coordinated alkaline earth carbonyl complexes...
A periodic extension of the energy decomposition analysis (pEDA) has been implemented in BAND. The natural orbitals for chemical valence (NOCV) is also available – at the gamma-point only. With pEDA researchers can analyze in...
In a recent study, the interaction of various methylaluminoxane (MAO) models on the (110) MgCl2 surface were studied with dispersion corrected DFT (revPBE-D3) in ADF. MAO activates the metallocene catalyst, but the structure(s) of MAO are...
Bonding interactions in non-classical hydride/dihydrogen molybdocenes and their interconversion to trihydrides have been analyzed with ETS-NOCV in a recent inside-cover featured article. Ansa-bridges with a small bite angle make the Mo center more sterically available, favoring the...