Conradie J, Conradie M M, Mtshali Z, Potgieter J H
Department of Chemistry, University of the Free State, P.O. Box 339, Bloemfontein 9300, South Africa.
Division of Chemistry and Environmental Science, Manchester Metropolitan University, Manchester M1 5GD, UK.
Data Brief. 2018 Oct 27;21:1458-1471. doi: 10.1016/j.dib.2018.10.085. eCollection 2018 Dec.
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=CH, OCH, COOH, F, Cl, CN, H and CF." (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-κN]pyridine-κN})iron(II) compounds, containing differently substituted 2-(1-(4-R-phenyl)-1H-1,2,3-triazol-1-yl)pyridine ligands (L - L) (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-κN]pyridine-κN})iron(II) show origin for the preference of the isomer.
本文所呈现的数据与题为《含取代的2-(1-(4-R-苯基-1H-1,2,3-三唑-4-基)吡啶配体的八种铁配位化合物的合成、表征及电化学性质，R = CH、OCH、COOH、F、Cl、CN、H和CF》的研究论文相关（康拉迪等人，2019年）[1]。本文展示了4-苯基取代的二氯（双{2-[1-(4-R-苯基)-1H-1,2,3-三唑-4-基-κN]吡啶-κN}）铁(II)化合物的电化学和密度泛函理论数据，这些化合物含有不同取代的2-(1-(4-R-苯基)-1H-1,2,3-三唑-1-基)吡啶配体（L - L）（陶菲克等人，2014年）[2]。对每种化合物的五种不同结构异构体进行密度泛函理论计算的数据一致表明，标题化合物为八面体结构，且氯原子、吡啶氮原子和三唑氮原子相互呈反式的异构体能量最低。二氯（双{2-[1-(苯基)-1H-1,2,3-三唑-4-基-κN]吡啶-κN}）铁(II)的自然键轨道（NBO）数据和分子中原子的量子理论（QTAIM）数据揭示了该异构体偏好的起源。
