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Tris(β-ketoiminato)ruthenium(III) – Structural and electronic data of the neutral, oxidized and reduced forms
Data in brief 28 (2020) 104833
Contents lists available at ScienceDirect
Data in brief journal homepage: www.elsevier.com/locate/dib
Data Article
Tris(b-ketoiminato)ruthenium(III) e Structural and electronic data of the neutral, oxidized and reduced forms Jeanet Conradie Department of Chemistry, PO Box 339, University of the Free State, Bloemfontein, 9300, South Africa
a r t i c l e i n f o
a b s t r a c t
Article history: Received 22 October 2019 Accepted 11 November 2019 Available online 18 November 2019
In this data article, density functional theory (DFT) calculated data for the optimized geometries and electronic structure data of the neutral, oxidized and reduced forms of the fac and mer isomers of tris(amino-pent-3-en-2-onato-N,O)ruthenium(III) as representative example of tris(b-ketoiminato)ruthenium(III) complexes is provided. Energy-level diagrams of the neutral, oxidized and reduced molecules, show the effect on the molecular energy levels and the electron occupation of the frontier orbitals, when the neutral complex is oxidized or reduced. The DFT calculated data also confirms the spin state of the molecules and show that the fac and mer isomers of tris(amino-pent-3-en-2-onato-N,O)ruthenium(III) are equi-energetic. © 2019 The Author(s). Published by Elsevier Inc. This is an open access article under the CC BY license (http://creativecommons. org/licenses/by/4.0/).
Keywords: Bidentate N,O ligands (Z)-4-Aminopent-3-en-2-one Ruthenium(III) DFT Low-spin
1. Data This data article provides the density functional theory (DFT) calculated geometrical and electronic structure data of the neutral, oxidized and reduced forms of the fac and mer isomers of tris(aminopent-3-en-2-onato-N,O)ruthenium(III), 1 (Fig. 1), as representative example of tris(b-ketoiminato) ruthenium(III) complexes, that can electrochemically be oxidized and reduced [1]. Table 1 provides the
E-mail address: [email protected]. https://doi.org/10.1016/j.dib.2019.104833 2352-3409/© 2019 The Author(s). Published by Elsevier Inc. This is an open access article under the CC BY license (http:// creativecommons.org/licenses/by/4.0/).
2
J. Conradie / Data in brief 28 (2020) 104833
Specifications Table Subject Specific subject area Type of data
How data were acquired Data format Parameters for data collection
Description of data collection Data source location Data accessibility Related research article
Chemistry Computational chemistry. Table Image Figure Electronic structure calculations, using the Gaussian 2016 programme. Raw Analyzed Suitable xyz coordinates for the input geometries were constructed using CHEMCRAFT. The input coordinates were used in the input file of the DFT program, example input files are provided in the supplementary information. Data were collected from DFT output files Department of Chemistry, University of the Free State, Nelson Mandela Street, Bloemfontein, South Africa With the article Tankiso Lawrence Ngake, Johannes. H. Potgieter and Jeanet Conradie, Tris(bketoiminato)ruthenium(III) complexes: Electrochemical and computational chemistry study. Electrochimica Acta 320 (2019) 134635 DOI 10.1016/j.electacta.2019.134635.
Value of the Data DFT calculated optimized structural data (coordinates) of tris(b-ketoiminato)ruthenium(III) complexes are provided for structural and computational chemistry researchers. Data provide the geometrical and electronic structure of tris(b-ketoiminato)ruthenium(III) complexes. This data can be used to determine the density functional theory calculated lowest energy spin states of the neutral, oxidized and reduced forms of tris(b-ketoiminato)ruthenium(III) complexes. This data visualizes the molecular orbitals involved in oxidation and reduction of tris(b-ketoiminato)ruthenium(III) complexes. This data provides density functional theory calculated molecular orbital energy level diagrams, for the neutral, oxidized and reduced forms of tris(b-ketoiminato)ruthenium(III) complexes. This data provides density functional theory calculated ionization potential and electron affinity for fac and mer isomers of tris(amino-pent-3-en-2-onato-N,O)ruthenium(III). This data can be used to understand the change in electron occupation and frontier molecular orbital energies, during reduction and oxidation of tris(b-ketoiminato)ruthenium(III) complexes.
DFT calculated energies for the different spin states possible for 1, namely ½, 3/2 or 5/2, obtained by different DFT methods. The data shows that the neutral d5 molecule has a low spin state of ½, therefore contains one unpaired electron, as is experimentally observed for Ru(III) complexes [2,3]. The data in Table 1 further shows that the fac and mer isomers of 1 are near equi-energetic, thus both isomers are energetically possible. The data in Table 2 shows that the oxidized tris(b-ketoiminato)ruthenium(III) complexes are doublets (S ¼ 1, two unpaired electrons), while the reduced complexes are singlets (S ¼ 0, no unpaired electrons). The data in Table 3 provides the density functional theory calculated ionization potential and electron affinity for fac and mer isomers of tris(amino-pent-3-en-2-onato-N,O) ruthenium(III). Fig. 2 illustrates the effect on the energy of the molecular energy levels and the electron occupation of the frontier orbitals, when the neutral complex is oxidized or reduced for the fac and mer isomers of 1 respectively. The mainly d-based anti-bonding molecular orbitals of the fac and mer isomers of 1 are shown in Fig. 3 and Fig. 4 respectively. 2. Experimental design, materials, and methods Density functional theory (DFT) calculations were performed in the gas phase on the neutral, oxidized and reduced compounds using the Gaussian 16 package [4] and the Amsterdam Density Functional (ADF) 2018 programme [5]. The data presented is obtained by different DFT methods (functional and basis set combination): (i) B3LYP functional [6,7] and the triple-z basis set 6-311G(d,p) on all atoms except for Ru where the Stuttgart/Dresden (SDD) pseudopotential was used to describe the metal electronic core, while the metal valence electrons were described using the def2-TZVPP basis
J. Conradie / Data in brief 28 (2020) 104833
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Fig. 1. Structure of fac and mer tris(amino-pent-3-en-2-onato-N,O)ruthenium(III).
Table 1 Relative energies (DE) for different spin states (S) of fac and mer tris(amino-pent-3-en-2-onato-N,O)ruthenium(III), as calculated with the indicated functional. Isomer
S
B3LYPa
B3LYP-D3a
PBE-D2
OLYP-D3
BP86-D3
PW91-D3
fac
½ 3/2 5/2 ½ 3/2 5/2
0.02 1.93 3.27 0.00 1.59 3.09
0.00 2.38 3.80 0.06 2.07 3.65
0.00 1.97 3.58 0.03 1.68 3.45
0.00 1.90 3.09 0.03 1.41 2.94
0.00 1.94 3.41 0.01 1.67 3.33
0.00 1.97 3.52 0.01 1.71 3.39
mer
a
From Ref. [1].
Table 2 Relative energies (DE) for different spin states (S), of reduced and oxidized fac and mer tris(amino-pent-3-en-2-onato-N,O) ruthenium(III), calculated with the indicated functional.
Fac anion Mer anion Fac cation Mer cation
S
B3LYP
B3LYP-D3
PBE-D2
BP86-D3
OLYP-D3
PW91-D3
0 1 0 1 0 1 0 1
0.00 1.56 0.02 1.51 0.20 0.01 0.26 0.00
0.00 1.57 0.07 1.53 0.15 0.02 0.22 0.00
0.00 1.55 0.07 1.53 0.00 0.01 0.10 0.03
0.00 1.53 0.05 1.51 0.01 0.00 0.07 0.00
0.00 1.57 0.08 1.54 0.03 0.00 0.12 0.03
0.00 1.54 0.05 1.53 0.03 0.00 0.05 0.01
Table 3 Ionization potential (IP) and electron affinity (EA) of fac and mer tris(amino-pent-3-en-2-onato-N,O)ruthenium(III), calculated with the indicated functional.
IP fac IP mer EA fac EA mer
B3LYP
B3LYP-D3
PBE-D2
BP86-D3
OLYP-D3
PW91
5.80 5.82 1.21 1.17
5.83 5.82 1.18 1.15
5.68 5.66 1.36 1.33
5.86 5.86 1.62 1.57
5.59 5.60 1.36 1.32
5.83 5.83 1.60 1.55
4
J. Conradie / Data in brief 28 (2020) 104833
Fig. 2. The OLYP/TZP Kohn-Sham MO energy level (in eV, on the y-axis) diagrams of the frontier MOs, for all three forms of fac (left) and mer (right) of tris(amino-pent-3-en-2-onato-N,O)ruthenium(III), namely the reduced (anion, left), neutral (middle) and oxidized (cation, right) forms. The energy levels of filled MOs are shown in solid blue (for Ru-d based MOs) or dotted blue (for ligand based MOs), and the energy levels of empty MOs in red (solid red Ru-d-based, dotted red ligand based). The arrows indicate the a-electrons (up spin) and b electrons (down spin), solid arrows indicate mainly Ru-d based MOs and the dotted arrow a mainly ligand based MO.
J. Conradie / Data in brief 28 (2020) 104833
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Fig. 3. The BP86-D3/TZ2P(C,H,O,N)/ZORA/TZ2P(Ru) metal d-based anti-bonding MOs fac tris(amino-pent-3-en-2-onato-N,O)ruthenium(III. Contour ¼ 0.06 e/Å3.
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J. Conradie / Data in brief 28 (2020) 104833
Fig. 4. The BP86-D3/TZ2P(C,H,O,N)/ZORA/TZ2P(Ru) metal d-based anti-bonding MOs mer tris(amino-pent-3-en-2-onato-N,O) ruthenium(III. Contour ¼ 0.06 e/Å3.
set [8], (ii) B3LYP-D3/6-311G(d,p)/def2-TZVPP/SDD (B3LYP with the Grimme empirical dispersion correction D3) [9]), (iii) PBE-D2 (PBE with the Grimme empirical dispersion correction D3) with 6311G(d,p) on all nonmetallic atoms and LANL2DZ with included ECP [10] augmented with one f-polarization function (1.235) [11] on Ru, (iv) OLYP (Handy-Cohen and Lee-Yang-Parr) [6,12e14] with the TZ2P (Triple z double polarized) basis set on all atoms (C,H,O,N) except for Ru where the ZORA/TZ2P was used, (v) BP86/TZ2P(C,H,O,N)/ZORA/TZ2P(Ru) [15,16], (vi) PW91/TZ2P(C,H,O,N)/ZORA/TZ2P(Ru) (Perdew-Wang 1991 [17]. Input coordinates were constructed using ChemCraft [18]. ADF Graphical User Interface (GUI) and Chemcraft were used to visualize the output files. The optimized coordinates, as well as example input files, are provided in the supplementary information. Acknowledgments This work has received support from the South African National Research Foundation (Grant numbers 113327 and 96111) and the Central Research Fund of the University of the Free State,
J. Conradie / Data in brief 28 (2020) 104833
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Bloemfontein, South Africa. The High Performance Computing facility of the UFS, the CHPC of South Africa and the Norwegian Supercomputing Program (UNINETT Sigma2, Grant No. NN9684K) are acknowledged for computer time. Conflict of Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper. Appendix A. Supplementary data Supplementary data to this article can be found online at https://doi.org/10.1016/j.dib.2019.104833. References [1] T.L. Ngake, J.H. Potgieter, J. Conradie, Tris(b-ketoiminato)ruthenium(III) complexes: electrochemical and computational chemistry study, Electrochim. Acta 320 (2019) 134635, https://doi.org/10.1016/j.electacta.2019.134635. [2] A. Endo, M. Kajitani, M. Mukaida, K. Shimizu, G.P. Sato, A new synthetic method for ruthenium complexes of b-Diketones from ‘ruthenium blue solution’ and their properties, Inorg. Chim. Acta 150 (1988) 25e34, https://doi.org/10.1016/S00201693(00)87620-3. [3] D. Das, A.K. Das, B. Sarkar, T.K. Mondal, S.M. Mobin, J. Fiedler, S. Zalis, F.A. Urbanos, R. Jimenez-Aparicio, W. Kaim, G.K. Lahiri, The semiquinone-ruthenium combination as a remarkably invariant feature in the redox and substitution series [Ru(Q)n(acac)3-n]m, n ¼ 1-3; m ¼ (-2), -1, 0, þ1, (þ2); Q ¼ 4,6-Di-tert-butyl-N-phenyl-o-iminobenzoquinone, Inorg. Chem. 48 (2009) 11853e11864, https://doi.org/10.1021/ic901900g. [4] Gaussian 16, Revision B.01, M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, G.A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A.V. Marenich, J. Bloino, B.G. Janesko, R. Gomperts, B. Mennucci, H.P. Hratchian, J.V. Ortiz, A.F. Izmaylov, J.L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V.G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J.A. Montgomery Jr., J.E. Peralta, F. Ogliaro, M.J. Bearpark, J.J. Heyd, E.N. Brothers, K.N. Kudin, V.N. Staroverov, T.A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A.P. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, J.M. Millam, M. Klene, C. Adamo, R. Cammi, J.W. Ochterski, R.L. Martin, K. Morokuma, O. Farkas, J.B. Foresman, D.J. Fox, Gaussian, Inc., Wallingford CT, 2016. [5] G. te Velde, F.M. Bickelhaupt, E.J. Baerends, C. Fonseca Guerra, S.J.A. van Gisbergen, J.G. Snijders, T. Ziegler, Chemistry with ADF, J. Comput. Chem. 22 (2001) 931e967. [6] C. Lee, W. Yang, R.G. Parr, Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Phys. Rev. B Condens. Matter 37 (1988) 785e789, https://doi.org/10.1103/PhysRevB.37.785. [7] A.D. Becke, Density-functional thermochemistry. III. The role of exact exchange, J. Chem. Phys. 98 (1993) 5648e5652, https://doi.org/10.1063/1.464913. [8] F. Weigend, R. Ahlrichs, Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: design and assessment of accuracy, Phys. Chem. Chem. Phys. 7 (2005) 3297e3305, https://doi.org/10.1039/B508541A. [9] S. Grimme, J. Antony, S. Ehrlich, H. Krieg, A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu, J. Chem. Phys. 132 (2010) 154104, https://doi.org/10.1063/1. 3382344. [10] (a) T.H. Dunning Jr., P.J. Hay, in: H.F. Schaefer 3rd (Ed.), Modern Theoretical Chemistry, 3, Plenum, New York, 1976, pp. 1e28; (b) P.J. Hay, W.R. Wadt, Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg, J. Chem. Phys. 82 (1985) 270e283, https://doi.org/10.1063/1.448799; (c) W.R. Wadt, P.J. Hay, Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi, Chem. Phys. 82 (1985) 284e298, https://doi.org/10.1063/1.448800; (d) P.J. Hay, W.R. Wadt, Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals, J. Chem. Phys. 82 (1985) 299e310, https://doi.org/10.1063/1.448975. € hme, S. Dapprich, A. Gobbi, A. Ho € llwarth, V. Jonas, K.F. Ko €hler, R. Stegmann, A. Veldkamp, G. Frenking, [11] A.W. Ehlers, M. Bo A set of f-polarization functions for pseudo-potential basis sets of the transition metals Sc-Cu, Y-Ag and La-Au, Chem. Phys. Lett. 208 (1993) 111e114, https://doi.org/10.1016/0009-2614(93)80086-5. [12] N.C. Handy, A.J. Cohen, Left-right correlation energy, Mol. Phys. 99 (2001) 403e412, https://doi.org/10.1080/ 00268970010018431. [13] B.G. Johnson, P.M.W. Gill, J.A. Pople, The performance of a family of density functional methods, J. Chem. Phys. 98 (1993) 5612e5626, https://doi.org/10.1063/1.464906. [14] T.V. Russo, R.L. Martin, P.J. Hay, Density Functional calculations on first-row transition metals, J. Chem. Phys. 101 (1994) 7729e7737, https://doi.org/10.1063/1.468265. [15] A.D. Becke, Density-functional exchange-energy approximation with correct asymptotic behavior, Phys. Rev. A 38 (1988) 3098e3100, https://doi.org/10.1103/PhysRevA.38.3098. [16] [a] J.P. Perdew, Density-functional approximation for the correlation energy of the inhomogeneous electron gas, Phys. Rev. B 33 (1986) 8822e8824; [b] Erratum J.P. Perdew, Phys. Rev. B 34 (1986) 7406, https://doi.org/10.1103/PhysRevB.33.8822.
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[17] [a] J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, C. Fiolhais, Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation, Phys. Rev. B46 (1992) 6671e6687; [b] Erratum J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Perderson, D.J. Singh, C. Fiolhais, Phys. Rev. B48 (1993) 4978, https://doi.org/10.1103/PhysRevB.46.6671. [18] ChemCraft version 1.8 built 428. https://www.chemcraftprog.com/.
Contents lists available at ScienceDirect
Data in brief journal homepage: www.elsevier.com/locate/dib
Data Article
Tris(b-ketoiminato)ruthenium(III) e Structural and electronic data of the neutral, oxidized and reduced forms Jeanet Conradie Department of Chemistry, PO Box 339, University of the Free State, Bloemfontein, 9300, South Africa
a r t i c l e i n f o
a b s t r a c t
Article history: Received 22 October 2019 Accepted 11 November 2019 Available online 18 November 2019
In this data article, density functional theory (DFT) calculated data for the optimized geometries and electronic structure data of the neutral, oxidized and reduced forms of the fac and mer isomers of tris(amino-pent-3-en-2-onato-N,O)ruthenium(III) as representative example of tris(b-ketoiminato)ruthenium(III) complexes is provided. Energy-level diagrams of the neutral, oxidized and reduced molecules, show the effect on the molecular energy levels and the electron occupation of the frontier orbitals, when the neutral complex is oxidized or reduced. The DFT calculated data also confirms the spin state of the molecules and show that the fac and mer isomers of tris(amino-pent-3-en-2-onato-N,O)ruthenium(III) are equi-energetic. © 2019 The Author(s). Published by Elsevier Inc. This is an open access article under the CC BY license (http://creativecommons. org/licenses/by/4.0/).
Keywords: Bidentate N,O ligands (Z)-4-Aminopent-3-en-2-one Ruthenium(III) DFT Low-spin
1. Data This data article provides the density functional theory (DFT) calculated geometrical and electronic structure data of the neutral, oxidized and reduced forms of the fac and mer isomers of tris(aminopent-3-en-2-onato-N,O)ruthenium(III), 1 (Fig. 1), as representative example of tris(b-ketoiminato) ruthenium(III) complexes, that can electrochemically be oxidized and reduced [1]. Table 1 provides the
E-mail address: [email protected]. https://doi.org/10.1016/j.dib.2019.104833 2352-3409/© 2019 The Author(s). Published by Elsevier Inc. This is an open access article under the CC BY license (http:// creativecommons.org/licenses/by/4.0/).
2
J. Conradie / Data in brief 28 (2020) 104833
Specifications Table Subject Specific subject area Type of data
How data were acquired Data format Parameters for data collection
Description of data collection Data source location Data accessibility Related research article
Chemistry Computational chemistry. Table Image Figure Electronic structure calculations, using the Gaussian 2016 programme. Raw Analyzed Suitable xyz coordinates for the input geometries were constructed using CHEMCRAFT. The input coordinates were used in the input file of the DFT program, example input files are provided in the supplementary information. Data were collected from DFT output files Department of Chemistry, University of the Free State, Nelson Mandela Street, Bloemfontein, South Africa With the article Tankiso Lawrence Ngake, Johannes. H. Potgieter and Jeanet Conradie, Tris(bketoiminato)ruthenium(III) complexes: Electrochemical and computational chemistry study. Electrochimica Acta 320 (2019) 134635 DOI 10.1016/j.electacta.2019.134635.
Value of the Data DFT calculated optimized structural data (coordinates) of tris(b-ketoiminato)ruthenium(III) complexes are provided for structural and computational chemistry researchers. Data provide the geometrical and electronic structure of tris(b-ketoiminato)ruthenium(III) complexes. This data can be used to determine the density functional theory calculated lowest energy spin states of the neutral, oxidized and reduced forms of tris(b-ketoiminato)ruthenium(III) complexes. This data visualizes the molecular orbitals involved in oxidation and reduction of tris(b-ketoiminato)ruthenium(III) complexes. This data provides density functional theory calculated molecular orbital energy level diagrams, for the neutral, oxidized and reduced forms of tris(b-ketoiminato)ruthenium(III) complexes. This data provides density functional theory calculated ionization potential and electron affinity for fac and mer isomers of tris(amino-pent-3-en-2-onato-N,O)ruthenium(III). This data can be used to understand the change in electron occupation and frontier molecular orbital energies, during reduction and oxidation of tris(b-ketoiminato)ruthenium(III) complexes.
DFT calculated energies for the different spin states possible for 1, namely ½, 3/2 or 5/2, obtained by different DFT methods. The data shows that the neutral d5 molecule has a low spin state of ½, therefore contains one unpaired electron, as is experimentally observed for Ru(III) complexes [2,3]. The data in Table 1 further shows that the fac and mer isomers of 1 are near equi-energetic, thus both isomers are energetically possible. The data in Table 2 shows that the oxidized tris(b-ketoiminato)ruthenium(III) complexes are doublets (S ¼ 1, two unpaired electrons), while the reduced complexes are singlets (S ¼ 0, no unpaired electrons). The data in Table 3 provides the density functional theory calculated ionization potential and electron affinity for fac and mer isomers of tris(amino-pent-3-en-2-onato-N,O) ruthenium(III). Fig. 2 illustrates the effect on the energy of the molecular energy levels and the electron occupation of the frontier orbitals, when the neutral complex is oxidized or reduced for the fac and mer isomers of 1 respectively. The mainly d-based anti-bonding molecular orbitals of the fac and mer isomers of 1 are shown in Fig. 3 and Fig. 4 respectively. 2. Experimental design, materials, and methods Density functional theory (DFT) calculations were performed in the gas phase on the neutral, oxidized and reduced compounds using the Gaussian 16 package [4] and the Amsterdam Density Functional (ADF) 2018 programme [5]. The data presented is obtained by different DFT methods (functional and basis set combination): (i) B3LYP functional [6,7] and the triple-z basis set 6-311G(d,p) on all atoms except for Ru where the Stuttgart/Dresden (SDD) pseudopotential was used to describe the metal electronic core, while the metal valence electrons were described using the def2-TZVPP basis
J. Conradie / Data in brief 28 (2020) 104833
3
Fig. 1. Structure of fac and mer tris(amino-pent-3-en-2-onato-N,O)ruthenium(III).
Table 1 Relative energies (DE) for different spin states (S) of fac and mer tris(amino-pent-3-en-2-onato-N,O)ruthenium(III), as calculated with the indicated functional. Isomer
S
B3LYPa
B3LYP-D3a
PBE-D2
OLYP-D3
BP86-D3
PW91-D3
fac
½ 3/2 5/2 ½ 3/2 5/2
0.02 1.93 3.27 0.00 1.59 3.09
0.00 2.38 3.80 0.06 2.07 3.65
0.00 1.97 3.58 0.03 1.68 3.45
0.00 1.90 3.09 0.03 1.41 2.94
0.00 1.94 3.41 0.01 1.67 3.33
0.00 1.97 3.52 0.01 1.71 3.39
mer
a
From Ref. [1].
Table 2 Relative energies (DE) for different spin states (S), of reduced and oxidized fac and mer tris(amino-pent-3-en-2-onato-N,O) ruthenium(III), calculated with the indicated functional.
Fac anion Mer anion Fac cation Mer cation
S
B3LYP
B3LYP-D3
PBE-D2
BP86-D3
OLYP-D3
PW91-D3
0 1 0 1 0 1 0 1
0.00 1.56 0.02 1.51 0.20 0.01 0.26 0.00
0.00 1.57 0.07 1.53 0.15 0.02 0.22 0.00
0.00 1.55 0.07 1.53 0.00 0.01 0.10 0.03
0.00 1.53 0.05 1.51 0.01 0.00 0.07 0.00
0.00 1.57 0.08 1.54 0.03 0.00 0.12 0.03
0.00 1.54 0.05 1.53 0.03 0.00 0.05 0.01
Table 3 Ionization potential (IP) and electron affinity (EA) of fac and mer tris(amino-pent-3-en-2-onato-N,O)ruthenium(III), calculated with the indicated functional.
IP fac IP mer EA fac EA mer
B3LYP
B3LYP-D3
PBE-D2
BP86-D3
OLYP-D3
PW91
5.80 5.82 1.21 1.17
5.83 5.82 1.18 1.15
5.68 5.66 1.36 1.33
5.86 5.86 1.62 1.57
5.59 5.60 1.36 1.32
5.83 5.83 1.60 1.55
4
J. Conradie / Data in brief 28 (2020) 104833
Fig. 2. The OLYP/TZP Kohn-Sham MO energy level (in eV, on the y-axis) diagrams of the frontier MOs, for all three forms of fac (left) and mer (right) of tris(amino-pent-3-en-2-onato-N,O)ruthenium(III), namely the reduced (anion, left), neutral (middle) and oxidized (cation, right) forms. The energy levels of filled MOs are shown in solid blue (for Ru-d based MOs) or dotted blue (for ligand based MOs), and the energy levels of empty MOs in red (solid red Ru-d-based, dotted red ligand based). The arrows indicate the a-electrons (up spin) and b electrons (down spin), solid arrows indicate mainly Ru-d based MOs and the dotted arrow a mainly ligand based MO.
J. Conradie / Data in brief 28 (2020) 104833
5
Fig. 3. The BP86-D3/TZ2P(C,H,O,N)/ZORA/TZ2P(Ru) metal d-based anti-bonding MOs fac tris(amino-pent-3-en-2-onato-N,O)ruthenium(III. Contour ¼ 0.06 e/Å3.
6
J. Conradie / Data in brief 28 (2020) 104833
Fig. 4. The BP86-D3/TZ2P(C,H,O,N)/ZORA/TZ2P(Ru) metal d-based anti-bonding MOs mer tris(amino-pent-3-en-2-onato-N,O) ruthenium(III. Contour ¼ 0.06 e/Å3.
set [8], (ii) B3LYP-D3/6-311G(d,p)/def2-TZVPP/SDD (B3LYP with the Grimme empirical dispersion correction D3) [9]), (iii) PBE-D2 (PBE with the Grimme empirical dispersion correction D3) with 6311G(d,p) on all nonmetallic atoms and LANL2DZ with included ECP [10] augmented with one f-polarization function (1.235) [11] on Ru, (iv) OLYP (Handy-Cohen and Lee-Yang-Parr) [6,12e14] with the TZ2P (Triple z double polarized) basis set on all atoms (C,H,O,N) except for Ru where the ZORA/TZ2P was used, (v) BP86/TZ2P(C,H,O,N)/ZORA/TZ2P(Ru) [15,16], (vi) PW91/TZ2P(C,H,O,N)/ZORA/TZ2P(Ru) (Perdew-Wang 1991 [17]. Input coordinates were constructed using ChemCraft [18]. ADF Graphical User Interface (GUI) and Chemcraft were used to visualize the output files. The optimized coordinates, as well as example input files, are provided in the supplementary information. Acknowledgments This work has received support from the South African National Research Foundation (Grant numbers 113327 and 96111) and the Central Research Fund of the University of the Free State,
J. Conradie / Data in brief 28 (2020) 104833
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Bloemfontein, South Africa. The High Performance Computing facility of the UFS, the CHPC of South Africa and the Norwegian Supercomputing Program (UNINETT Sigma2, Grant No. NN9684K) are acknowledged for computer time. Conflict of Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper. Appendix A. Supplementary data Supplementary data to this article can be found online at https://doi.org/10.1016/j.dib.2019.104833. References [1] T.L. Ngake, J.H. Potgieter, J. Conradie, Tris(b-ketoiminato)ruthenium(III) complexes: electrochemical and computational chemistry study, Electrochim. Acta 320 (2019) 134635, https://doi.org/10.1016/j.electacta.2019.134635. [2] A. Endo, M. Kajitani, M. Mukaida, K. Shimizu, G.P. Sato, A new synthetic method for ruthenium complexes of b-Diketones from ‘ruthenium blue solution’ and their properties, Inorg. Chim. Acta 150 (1988) 25e34, https://doi.org/10.1016/S00201693(00)87620-3. [3] D. Das, A.K. Das, B. Sarkar, T.K. Mondal, S.M. Mobin, J. Fiedler, S. Zalis, F.A. Urbanos, R. Jimenez-Aparicio, W. Kaim, G.K. Lahiri, The semiquinone-ruthenium combination as a remarkably invariant feature in the redox and substitution series [Ru(Q)n(acac)3-n]m, n ¼ 1-3; m ¼ (-2), -1, 0, þ1, (þ2); Q ¼ 4,6-Di-tert-butyl-N-phenyl-o-iminobenzoquinone, Inorg. Chem. 48 (2009) 11853e11864, https://doi.org/10.1021/ic901900g. [4] Gaussian 16, Revision B.01, M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, G.A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A.V. Marenich, J. Bloino, B.G. Janesko, R. Gomperts, B. Mennucci, H.P. Hratchian, J.V. Ortiz, A.F. Izmaylov, J.L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V.G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J.A. Montgomery Jr., J.E. Peralta, F. Ogliaro, M.J. Bearpark, J.J. Heyd, E.N. Brothers, K.N. Kudin, V.N. Staroverov, T.A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A.P. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, J.M. Millam, M. Klene, C. Adamo, R. Cammi, J.W. Ochterski, R.L. Martin, K. Morokuma, O. Farkas, J.B. Foresman, D.J. Fox, Gaussian, Inc., Wallingford CT, 2016. [5] G. te Velde, F.M. Bickelhaupt, E.J. Baerends, C. Fonseca Guerra, S.J.A. van Gisbergen, J.G. Snijders, T. Ziegler, Chemistry with ADF, J. Comput. Chem. 22 (2001) 931e967. [6] C. Lee, W. Yang, R.G. Parr, Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Phys. Rev. B Condens. Matter 37 (1988) 785e789, https://doi.org/10.1103/PhysRevB.37.785. [7] A.D. Becke, Density-functional thermochemistry. III. The role of exact exchange, J. Chem. Phys. 98 (1993) 5648e5652, https://doi.org/10.1063/1.464913. [8] F. Weigend, R. Ahlrichs, Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: design and assessment of accuracy, Phys. Chem. Chem. Phys. 7 (2005) 3297e3305, https://doi.org/10.1039/B508541A. [9] S. Grimme, J. Antony, S. Ehrlich, H. Krieg, A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu, J. Chem. Phys. 132 (2010) 154104, https://doi.org/10.1063/1. 3382344. [10] (a) T.H. Dunning Jr., P.J. Hay, in: H.F. Schaefer 3rd (Ed.), Modern Theoretical Chemistry, 3, Plenum, New York, 1976, pp. 1e28; (b) P.J. Hay, W.R. Wadt, Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg, J. Chem. Phys. 82 (1985) 270e283, https://doi.org/10.1063/1.448799; (c) W.R. Wadt, P.J. Hay, Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi, Chem. Phys. 82 (1985) 284e298, https://doi.org/10.1063/1.448800; (d) P.J. Hay, W.R. Wadt, Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals, J. Chem. Phys. 82 (1985) 299e310, https://doi.org/10.1063/1.448975. € hme, S. Dapprich, A. Gobbi, A. Ho € llwarth, V. Jonas, K.F. Ko €hler, R. Stegmann, A. Veldkamp, G. Frenking, [11] A.W. Ehlers, M. Bo A set of f-polarization functions for pseudo-potential basis sets of the transition metals Sc-Cu, Y-Ag and La-Au, Chem. Phys. Lett. 208 (1993) 111e114, https://doi.org/10.1016/0009-2614(93)80086-5. [12] N.C. Handy, A.J. Cohen, Left-right correlation energy, Mol. Phys. 99 (2001) 403e412, https://doi.org/10.1080/ 00268970010018431. [13] B.G. Johnson, P.M.W. Gill, J.A. Pople, The performance of a family of density functional methods, J. Chem. Phys. 98 (1993) 5612e5626, https://doi.org/10.1063/1.464906. [14] T.V. Russo, R.L. Martin, P.J. Hay, Density Functional calculations on first-row transition metals, J. Chem. Phys. 101 (1994) 7729e7737, https://doi.org/10.1063/1.468265. [15] A.D. Becke, Density-functional exchange-energy approximation with correct asymptotic behavior, Phys. Rev. A 38 (1988) 3098e3100, https://doi.org/10.1103/PhysRevA.38.3098. [16] [a] J.P. Perdew, Density-functional approximation for the correlation energy of the inhomogeneous electron gas, Phys. Rev. B 33 (1986) 8822e8824; [b] Erratum J.P. Perdew, Phys. Rev. B 34 (1986) 7406, https://doi.org/10.1103/PhysRevB.33.8822.
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J. Conradie / Data in brief 28 (2020) 104833
[17] [a] J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, C. Fiolhais, Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation, Phys. Rev. B46 (1992) 6671e6687; [b] Erratum J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Perderson, D.J. Singh, C. Fiolhais, Phys. Rev. B48 (1993) 4978, https://doi.org/10.1103/PhysRevB.46.6671. [18] ChemCraft version 1.8 built 428. https://www.chemcraftprog.com/.