Calculation of electric field gradients in Cd(ii) model complexes of the CueR protein metal site

Catriona Ann O'Shea,Rasmus Fromsejer,Stephan P. A. Sauer,Kurt V. Mikkelsen,Lars Hemmingsen

Physical Chemistry Chemical Physics（2023）

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摘要

DFT functionals are tested against CCSD(T) for the calculation of EFGs, and applied to model systems of the CueR metal site. Large model systems are required for accurate results. Nuclear decay of Ag( i ) to Cd( ii ) leads to distortion of the metal site.

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关键词

cuer protein metal site,electric field gradients,electric field,model complexes

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