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Temperature-dependent synthesis, crystal structures, characterizations, and DFT calculations of two new copper(II) complexes with p-fluorobenzoic acid and 2,2′-bipyridine ligands

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Abstract

Two new copper(II) complexes, [Cu(p-FBA)2(2,2′-bpy)]·(H2O) (1) and [Cu(p-FBA)(2,2′-bpy)2]·(p-FBA)2 (2) {p-FBA = p-fluorobenzoic acid, 2,2′-bpy = 2,2′-bipyridine} have been obtained from an identical starting mixture using temperature as the only independent variable and characterized by X-ray single crystal diffraction as well as with infrared spectroscopy, elemental analysis, and thermogravimetric analysis. The results reveal that 1 has 1D infinite chain structure formed by O–H···O hydrogen bonds, while 2 features a 0D structure. Additionally, there exist C–H···O hydrogen bonds and π–π stacking interactions in 1, forming 2D supramolecular structure. Furthermore, density functional theory (DFT) calculations of the structures, stabilities, orbital energies, composition characteristics of some frontier molecular orbitals and Mulliken charge distributions of the [Cu(p-FBA)2(2,2′-bpy)] of 1 and [Cu(p-FBA)(2,2′-bpy)2]+ cation of 2 were performed by means of Gaussian 03W package and taking B3LYP/lanl2dz basis set.

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Acknowledgment

This work was supported by the Postgraduate Foundation of Taishan University (project no: Y07-2-16).

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Authors and Affiliations

  1. Department of Materials Science and Chemical Engineering, Taishan University, Taian, 271021, Shandong, People’s Republic of China

    Zhi Qiang Shi, Ren Gao Zhao & Ji Kun Li

  2. Department of Chemistry and Environment Science, Taishan University, Taian, 271021, Shandong, People’s Republic of China

    Ning Ning Ji

  3. College of Life Science and Chemistry, Tianshui Normal University, Tianshui, 741001, Gansu, People’s Republic of China

    Zhi Feng Li

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  1. Zhi Qiang Shi
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Correspondence to Zhi Qiang Shi.

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Shi, Z.Q., Ji, N.N., Zhao, R.G. et al. Temperature-dependent synthesis, crystal structures, characterizations, and DFT calculations of two new copper(II) complexes with p-fluorobenzoic acid and 2,2′-bipyridine ligands. Struct Chem 22, 225–233 (2011). https://doi.org/10.1007/s11224-010-9712-9

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