A two-electron reducing reaction of CO2 to an oxalate anion: a theoretical study of delocalized (presolvated) electrons in Al(CH3)n(NH3)m, n = 0–2 and m = 1–6, clusters - CNRS - Centre national de la recherche scientifique Accéder directement au contenu
Article Dans Une Revue Physical Chemistry Chemical Physics Année : 2024

A two-electron reducing reaction of CO2 to an oxalate anion: a theoretical study of delocalized (presolvated) electrons in Al(CH3)n(NH3)m, n = 0–2 and m = 1–6, clusters

De la réaction de réduction de CO2 à deux électrons à la formation de l'ion oxalate: une étude théorique d'électrons délocalisés (présolvatés) dans les agrégats Al(CH3)n(NH3)m, où n=0-2 et m=1-6.

Résumé

Presolvated electron possibility in three oxidation states of aluminum-Al(0), Al(I), and Al(II)has been theoretically investigated for the Al+6NH3, Al(CH3)+5NH3, and Al(CH3)2+4NH3 reactions. It has been shown that the metal center adopts a tetrahedral shape for its most stable geometric structure, whatever the degree of Al oxidation state. Using different analysis techniques (highest occupied molecular orbital shapes, spin density distribution, and electron delocalization range), we showed that we have shown that presolvated (delocalized) electrons are only formed in the Al(CH3)2(NH3)p coordination complexes when 2  p 4. It has also been evidenced that these delocalized electrons being powerful reducing agent allowed two CO 2 molecules to be captured and forming an oxalate ion in close contact with [Al2(CH3)2(CH2)2(NH3)4] 2+ dication core.
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Dates et versions

hal-04461619 , version 1 (16-02-2024)

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esmail alikhani, Benjamin Janesko. A two-electron reducing reaction of CO2 to an oxalate anion: a theoretical study of delocalized (presolvated) electrons in Al(CH3)n(NH3)m, n = 0–2 and m = 1–6, clusters. Physical Chemistry Chemical Physics, inPress, ⟨10.1039/D3CP06096A⟩. ⟨hal-04461619⟩
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