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.

PDF Download PDF Download Supporting Information

Download Times 474 Article Views 277