Boosting CO₂ and benzene adsorption through π-hole substitution in β-diketonate Cu(ii) complex within non-porous adaptive crystals.

ABSTRACT: The effect of quadrupole moments in non-porous adaptive crystals of fully, partially, and non-fluorinated β-diketonate Cu(ii) complexes on CO₂ and hydrocarbon adsorption was systematically investigated using structurally similar models with distinct electronic properties. The fully fluorinated complex significantly enhanced CO₂ adsorption, particularly at low pressures (<0.1 P/P ₀), achieving a 1 : 1 stoichiometric ratio through quadrupole interactions, where the positively polarized regions of electrostatic potentials (ESPs) on the Cu(ii) center and pentafluorophenyl rings facilitated CO₂ binding via its quadrupole nature. The perfluorinated complex also exhibited a stepwise vapor adsorption of benzene (C₆H_6<

SUBMITTER: Ikumura Y 

PROVIDER: S-EPMC11851097 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature