@article{TEXTUAL,
      recid = {11094},
      author = {Rossi, Elisa and Sorbelli, Diego and Belanzoni, Paola and  Belpassi, Leonardo and Ciancaleoni, Gianluca},
      title = {Monomeric gold hydrides for carbon dioxide reduction:  Ligand effect on the reactivity},
      journal = {Chemistry - A European Journal},
      address = {2024-01-08},
      number = {TEXTUAL},
      abstract = {We analyzed the ligand electronic effect in the reaction  between a [LAu(I)H]<sup>0/−</sup> hydride species and  CO<sub>2</sub>, leading to a coordinated formate  [LAu(HCOO)]<sup>0/−</sup>. We explored 20 different  ligands, such as carbenes, phosphines and others, carefully  selected to cover a wide range of electron-donor and  -acceptor properties. We included in the study the only  ligand, an NHC-coordinated diphosphene, that, thus far,  experimentally demonstrated facile and reversible reaction  between the monomeric gold(I) hydride and carbon dioxide.  We elucidated the previously unknown reaction mechanism,  which resulted to be concerted and common to all the  ligands: the gold–hydrogen bond attacks the carbon atom of  CO<sub>2</sub> with one oxygen atom coordinating to the  gold center. A correlation between the ligand σ donor  ability, which affects the electron density at the reactive  site, and the kinetic activation barriers of the reaction  has been found. This systematic study offers useful  guidelines for the rational design of new ligands for this  reaction, while suggesting a few promising and  experimentally accessible potential candidates for the  stoichiometric or catalytic CO<sub>2</sub> activation.},
      url = {http://knowledge.uchicago.edu/record/11094},
}