DFT and CV data of 4-phenyl-substituted dichloro(bis{2-[1-(phenyl)-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})iron(II) coordination compounds

J Conradie; M M Conradie; Z Mtshali; J H Potgieter

doi:10.1016/j.dib.2018.10.085

DFT and CV data of 4-phenyl-substituted dichloro(bis{2-[1-(phenyl)-1H-1,2,3-triazol-4-yl-κN³]pyridine-κN})iron(II) coordination compounds

Data Brief. 2018 Oct 27:21:1458-1471. doi: 10.1016/j.dib.2018.10.085. eCollection 2018 Dec.

Authors

J Conradie¹, M M Conradie¹, Z Mtshali¹, J H Potgieter^{2

3}

Affiliations

¹ Department of Chemistry, University of the Free State, P.O. Box 339, Bloemfontein 9300, South Africa.
² Division of Chemistry and Environmental Science, Manchester Metropolitan University, Manchester M1 5GD, UK.
³ School of Chemical and Metallurgical Engineering, University of the Witwatersrand, Private Bag X3, Wits 2050, South Africa.

Abstract

The data presented in this paper are related to the research article entitled "Synthesis, characterisation and electrochemistry of eight Fe coordination compounds containing substituted 2-(1-(4-R-phenyl-1H-1,2,3-triazol-4-yl)pyridine ligands, R=CH₃, OCH₃, COOH, F, Cl, CN, H and CF₃." (Conradie et al., 2019) [1]. This paper presents electrochemical and density functional theory data of 4-phenyl-substituted dichloro(bis{2-[1-(4-R-phenyl)-1H-1,2,3-triazol-4-yl-κN³]pyridine-κN})iron(II) compounds, containing differently substituted 2-(1-(4-R-phenyl)-1H-1,2,3-triazol-1-yl)pyridine ligands (L² - L⁹) (Tawfiq et al., 2014) [2]. Density functional theory calculated data of five different structural isomers for each compound, consistently show that the title compounds are octahedral and that the isomer with the chloride atoms, the pyridine nitrogens and the triazol nitrogens trans to each other, has the lowest energy. Natural bonding orbital (NBO) data and quantum theory of atoms in molecules (QTAIM) data of dichloro(bis{2-[1-(phenyl)-1H-1,2,3-triazol-4-yl-κN³]pyridine-κN})iron(II) show origin for the preference of the trans isomer.