Small molecule activation processes are central in chemical research and cooperativity is a
valuable tool for the fine-tuning of the efficiency of these reactions. In this contribution, we …

The electrochemical reduction reaction of CO2 (CO2RR) to fuels and chemicals is a
promising approach to consume greenhouse gases and mitigate the dependence on fossil …

Abstract Reaction of (6‐Dipp) CuOtBu (6‐Dipp= C {NDippCH2} 2CH2, Dipp= 2, 6‐
iPr2C6H3) with B2 (OMe) 4 provided access to (6‐Dipp) CuB (OMe) 2 via σ‐bond …

The electronic features of gold‐aluminyl complexes have been thoroughly explored. Their
similarity with Group 14 dimetallenes and other metal‐aluminyl complexes suggests that …

The computational study of an unprecedented reactivity of coinage metal–aluminyl
complexes with dihydrogen is reported. In close resemblance to group 14 dimetallenes and …

Nucleophilic formal gold (-I) and gold (I) complexes are investigated via Intrinsic Bond
Orbital analysis and Energy Decomposition Analysis, based on density functional theory …

In this work, the mechanism of the insertion reaction of 3-hexyne into Cu–Al and Au–Al
bonds in M–aluminyl (M= Cu, Au) complexes is computationally elucidated. The mechanism …

We analyzed the ligand electronic effect in the reaction between a [LAu (I) H] 0/− hydride
species and CO2, leading to a coordinated formate [LAu (HCOO)] 0/−. We explored 20 …

The Energy Decomposition Analysis in combination with Natural Orbitals for Chemical
Valence (EDA-NOCV) is a very powerful tool for the analysis of the chemical bonds. While …

The role of the coinage metal in monomeric hydride complexes for the reduction of carbon
dioxide to formate has been computationally addressed in this work. The common reaction …