Dataset of "Augmented Magnetic Response and Spin-Transfer in Copper Corrole/Graphene Hybrids: A DFT Study"
This dataset is related to extended research of the stability of hybrid materials based on copper corroles and graphene nanosheet as a platform. This dataset contains a summary of main results based on Density Functional Theory calculations. This dataset includes: (1) Optimized geometries: the molecular geometry of isolated corroles and corrole/graphene hybrids is described in their cartesian coordinates. (2) Atom in Molecules analysis: output files of atoms-in-molecules analysis corroborating the Poincare-Hopf relation. Besides, the density of the bond critical points density for intermolecular interactions was included to characterize the nature of the chemical bonds. (3) Independent Gradient Model (IGM) Surfaces: Intermolecular interactions between copper-corroles and graphene were characterized by IGM surfaces (cube file format). (4) Corresponding Magnetic Orbitals: Magnetic orbitals for hybrid and isolated systems are included. The results describe the stabilization of copper-corroles adsorbed onto graphene nanosheet, demonstrating a high affinity with this platform. Furthermore, atoms-in-molecules analysis display the density of bond critical-points as a descriptor of the chemical nature of intermolecular interactions. The results indicate that N-Cu bonds are coordinated bonds, most of the intermolecular C-C interactions are weak electrostatic/dispersion interactions, and C-F intermolecular interactions are highly polarized in nature. Moreover, intermolecular IGM surfaces are presented as cube files (dg_inter.cub and dg_intra.cub, respectively) to describe the dispersive interaction between copper-corrole and graphene platform, intra- and. Moreover, corresponding magnetic orbital surfaces were included. Finally, the current dataset is addressed to contain relevant supplementary information for other research in the fields of chemistry, materials science, sensors, catalysis, optics, among others. Acknowledgements Authors acknowledge the ECOS Sud-Chile project No. C19E07 supported by the Chilean Comisión Nacional de Investigación Científica y Tecnológica (CONICYT), the French Ministère de l’Enseignement Supérieur, de la Recherche et de l’Innovation (MESRI) and the French Ministère de l’Europe et des Affaires Étrangères (MEAE). L. S. Acknowledge to Fondecyt Iniciación N° 11181187. P.D. acknowledges to FONDECYT 1201173. D.C-A thanks the financial support of the ANID FONDECYT/Regular #1210355 and ANID/FONDEQUIP EQM180180. Project supported by the Fund of Scientific and Technological Equipment, year 2018, code L318-04, Universidad Tecnológica Metropolitana. Powered@NLHPC: This research was partially supported by the supercomputing infrastructure of the NLHPC (ECM-02). K.W-A acknowledges the financial support of ANID/FONDECYT Postdoctorado project # 3200270. There are no competing interests to declare by the authors of this article.
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Computational studies were developed using electronic structure analysis based on Density Functional Theory. All the information included was obtained using ORCA4.1.2 version using B3LYP (Gaussian versión) hybrid functional combined with 6-31G* basis set H, C, N, and F atoms, while for Cu atom LANL2DZ pseudo potential and basis set was used. Empirical dispersion forces corrections were considered by the DFT-D3 method with Becke-Johnson damping function. Wavefunction analyses were carried out using Multiwfn3.6 code. Geometry relaxation procedures were developed to obtain minimum energy structures in regard of the conformational search. Atom in Molecules analyses (AIM) were obtained from wavefunction analysis considering the default search parameters imposed in Multiwfn3.6 code. Independent Gradient Model (IGM) was used to calculate intermoelcular and intramolecular surfaces considering a high quality grid according to Multiwfn3.6 code definitions. Magnetic properties of copper-corroles and copper-corroles/graphene hybrid systems were calculated using broken symmetry method incorporated in ORCA4.1.2 program. All the results were processed using Microsoft Office package.