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19 p, 2.4 MB DFT Protocol for EPR prediction of paramagnetic Cu(II) complexes and application to protein binding sites / Sciortino, Giuseppe (Departament de Química, Universitat Autònoma de Barcelona) ; Lubinu, Giuseppe (Dipartimento di Chimica e Farmacia, Università di Sassar) ; Maréchal, Jean-Didier (Universitat Autònoma de Barcelona. Departament de Química) ; Garribba, Eugenio (Dipartimento di Chimica e Farmacia, Università di Sassar)
With the aim to provide a general protocol to interpret electron paramagnetic resonance (EPR) spectra of paramagnetic copper(II) coordination compounds, density functional theory (DFT) calculations of spin Hamiltonian parameters g and A for fourteen Cu(II) complexes with different charges, donor sets, and geometry were carried out using ORCA software. [...]
2018 - 10.3390/magnetochemistry4040055
Magnetochemistry, Vol. 4 (2018) , p. 1-19  

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