{rfName}
DF

Indexed in

License and use

Icono OpenAccess

Citations

88

Altmetrics

Grant support

This research was funded by Spanish MINECO (project CTQ2017-87889-P), Universitat Autonoma de Barcelona (Ph.D. of Giuseppe Sciortino), Fondazione di Sardegna (project FdS15Garribba) and FFABR 2017 (Fondo per il finanziamento delle attivita base di ricerca).

Analysis of institutional authors

Sciortino, GiuseppeAuthor

Share

April 21, 2022
Publications
>
Article
Sí

DFT Protocol for EPR Prediction of Paramagnetic Cu(II) Complexes and Application to Protein Binding Sites

Publicated to:Magnetochemistry. 4 (4): - 2018-12-01 4(4), DOI: 10.3390/magnetochemistry4040055

Authors: Sciortino, G; Lubinu, G; Marechal, JD; Garribba, E

Affiliations

Univ Autonoma Barcelona, Dept Quim, E-08193 Barcelona, Spain - Author
Univ Sassari, Dipartimento Chim & Farm, Via Vienna 2, I-07100 Sassari, Italy - Author

Abstract

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. The performance of eleven functionals was tested, and on the basis of the mean absolute percent deviation (MAPD) and standard deviation (SD), the ranking of the functionals for A(z) is: B3LYP > B3PW91 similar to B3P86 > PBE0 > CAM-B3LYP > TPSSh > BH and HLYP > B2PLYP > MPW1PW91 > omega-B97x-D >> M06; and for g(z) is: PBE0 > BH and HLYP > B2PLYP > omega-B97x-D > B3PW91 similar to B3LYP similar to B3P86 > CAM-B3LYP > TPSSh similar to MPW1PW91 >> M06. With B3LYP the MAPD with respect to A(z)(exp tl) is 8.6% with a SD of 4.2%, while with PBE0 the MAPD with respect to g(z)(exp tl) is 2.9% with a SD of 1.1%. The results of the validation confirm the fundamental role of the second order spin-orbit contribution to A(z). The computational procedure was applied to predict the values of g(z) and A(z) of the adducts formed by Cu(II) with albumin and two fragments of prion protein, 106-126 and 180-193.

Keywords

CopperCopper(ii) complexesCorrelation-energyDensity-functional theoryDft methodsElectronic-propertiesEpr spectroscopyHuman serum albuminHyperfine coupling-constantsOctarepeat regionOrder regular approximationPrion proteinResonance parametersTransition-metal-complexes

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

From a relative perspective, and based on the normalized impact indicator calculated from the Field Citation Ratio (FCR) of the Dimensions source, it yields a value of: 4.93, which indicates that, compared to works in the same discipline and in the same year of publication, it ranks as a work cited above average. (source consulted: Dimensions Sep 2025)

Specifically, and according to different indexing agencies, this work has accumulated citations as of 2025-09-04, the following number of citations:

  • WoS: 16
  • Google Scholar: 35

Impact and social visibility

From the perspective of influence or social adoption, and based on metrics associated with mentions and interactions provided by agencies specializing in calculating the so-called "Alternative or Social Metrics," we can highlight as of 2025-09-04:

  • The use, from an academic perspective evidenced by the Altmetric agency indicator referring to aggregations made by the personal bibliographic manager Mendeley, gives us a total of: 48.
  • The use of this contribution in bookmarks, code forks, additions to favorite lists for recurrent reading, as well as general views, indicates that someone is using the publication as a basis for their current work. This may be a notable indicator of future more formal and academic citations. This claim is supported by the result of the "Capture" indicator, which yields a total of: 48 (PlumX).

With a more dissemination-oriented intent and targeting more general audiences, we can observe other more global scores such as:

  • The Total Score from Altmetric: 0.5.
  • The number of mentions on the social network X (formerly Twitter): 1 (Altmetric).

It is essential to present evidence supporting full alignment with institutional principles and guidelines on Open Science and the Conservation and Dissemination of Intellectual Heritage. A clear example of this is:

  • The work has been submitted to a journal whose editorial policy allows open Open Access publication.

Leadership analysis of institutional authors

This work has been carried out with international collaboration, specifically with researchers from: Italy.

There is a significant leadership presence as some of the institution’s authors appear as the first or last signer, detailed as follows: First Author (Sciortino, Giuseppe) .