Synthesis, Crystal Structure and Quantum Chemistry of a Pb(II) Coordination Polymer Based on Adipic Acid and Phenanthroline Derivatives

PAN Ya-Ru, LI Xiu-Mei*, LIU Bob* and ZHOU Shi

Chin. J. Struct. Chem. 2021, 40, 1482-1488  DOI: 10.14102/j.cnki.0254-5861.2011-3195

December 15, 2021

coordination polymer, hydrothermal synthesis, crystal structure, luminescence property, quantum-chemical

ABSTRACT

A new Pb(II) coordination polymer, [Pb(adip)(L)2]n (1, H2adip = adipic acid, L = 2-(4-N,N΄- dimethylphenyl)- 1-H-imidazo[4,5-f][1,10] phenanthroline), was synthesized under hydrothermal conditions and characterized by single-crystal X-ray diffraction, powder XRD, FT-IR, thermogravimetric, fluorescence spectrum and elemental analysis techniques. Complex 1 crystallizes in triclinic system, space group P with a = 11.406(3), b = 12.036(4), c = 17.520(5) Å, V = 2228.3(11) Å3, Mr = 1028.09, Dc = 1.532 g·cm-3, F(000) = 1024, μ(Mo) = 3.842, Rint = 0.0274 and Z = 2. The final R = 0.1055 and wR = 0.3277 for 6954 observed reflections with I > 2σ(I). It features a one-dimensional chain linked by adip2- ligand. Moreover, complex 1 exhibits strong green luminescence with emission peak of 514 nm. In addition, the quantum-chemical calculations were accomplished on ΄molecular fragments΄ extracted from the crystal structure of 1 using the PBE0/LANL2DZ method built in Gaussian 16 Program. The calculation values denoted the distinct covalent interaction between the coordinated atoms and Pb(II) ion.

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