Cu(Proline)₂ Complex: A Model of Bio-Copper Structural Ambivalence.

ABSTRACT: Complexes of Cu²⁺(d⁹) with proline may be considered a simple model to address the structural flexibility and electronic properties of copper metalloproteins. To discuss optical electronic spectra and infrared spectral responses, we use quantum chemistry applied to model systems prepared under different geometries and degree of hydration. A comparison of experimental data with calculations indicates that first explicit neighbor water clustering next to the Cu²⁺(d⁹) complex is critical for a correct description of the electronic properties of this system. We deduce that the moderately hydrated trans conformer is the main structural form of the complex in water. Further, we suggest that the antisymmetric stretching mode of the carbonyl moiet

SUBMITTER: Volkov VV 

PROVIDER: S-EPMC9502899 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature