Search

Combining computations and X-ray structure analysis we have demonstrated that [Pt(CN4)]2− can behave as a Lewis acid inside an enzyme's cavity. The nature of a counterintuitive contact found between a catalytically active GLN residue belonging to a mitochondrial synthase and the Pt(II) center was investigated by combining molecular dynamics and quantum mechanics calculations. Results confirm the electron acceptor role of [Pt(CN4)]2−, serving as an inspiration for the design of biomolecular cages able to tweak the nucleophilic/electrophilic character of an organometallic compound. [ABSTRACT FROM AUTHOR]

Combining computations and X-ray structure analysis we have demonstrated that [Pt(CN4)]2− can behave as a Lewis acid inside an enzyme's cavity. The nature of a counterintuitive contact found between a catalytically active GLN residue belonging to a mitochondrial synthase and the Pt(II) center was investigated by combining molecular dynamics and quantum mechanics calculations. Results confirm the electron acceptor role of [Pt(CN4)]2−, serving as an inspiration for the design of biomolecular cages able to tweak the nucleophilic/electrophilic character of an organometallic compound. [ABSTRACT FROM AUTHOR]

Cocrystallization of a bis[1-(4-pyridyl)butane-1,3-dionato]copper(II) (1) complex and 1,4-diiodoperfluorobenzene in the presence of pyridine yields a 1 : 1 cocrystal where both the σ and π-holes of 1,4-diiodoperfluorobenzene play a role. The crystal structure shows short arene CuO4⋯π-hole stacking contacts, where the {dz2-CuIIO4} moiety functions as an integrated five-center π-hole acceptor. DFT calculations combined with quantum theory of atoms-in-molecules and noncovalent interaction plot analyses corroborated the structure-defining role of the {dz2-CuIIO4}⋯π-hole contacts. [ABSTRACT FROM AUTHOR]