A Perspective on Molecular Structure and Experimental-Computational Characterization of a Novel Cd(II) Pyridine-Terminal
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Perspective on Molecular Structure and Experimental-Computational Characterization of a Novel Cd(II) Pyridine-Terminal Salamo-like Coordination Polymer J.-F. Wanga, P. Lia, L.-L. Lia, and W.-K. Donga,* a School
of Chemical and Biological Engineering, Lanzhou Jiaotong University, Lanzhou, Gansu, 730070 China *e-mail: [email protected] Received July 30, 2020; revised September 10, 2020; accepted October 15, 2020
Abstract—A structurally novel Cd(II) coordination polymer (CP), [Cd(H2L)2(NCS)2]n, has been self-assembled from a newly designed salamo-like ligand H2L bearing double terminal pyridine groups, Cd(II) and KSCN. The Cd(II) ion is not located in the N2O2 cavity of the ligand H2L and forms a six-coordinate octahedral geometrical configuration. Using Cd(II) ion as a node, the undeprotonated salamo-like ligand H2L units extend in space to give a Cd(II)CP with a 2D pore structure. Spectroscopic analysis of the ligand H2L and its Cd(II)CP is performed using IR, UV-Vis and fluorescence spectroscopy. Various short-range interactions in the Cd(II)CP are investigated on the basis of Hirshfeld surfaces analysis. Keywords: salamo-like ligand, coordination polymer, synthesis, crystal structure; Hirshfeld surface analysis
DOI: 10.1134/S1070363220100242 INTRODUCTION Coordination polymers (CPs) [1–6] have received considerable attention due to their regular pore channels and large porosity [7, 8]. In 2013, N. Ma and co-authors [9] developed a Cu-CP, the coordination polymer that enabled single-crystal to single-crystal conversion by changing humidity and could absorb CO2 efficiently in a humid environment [9]. A.B. Stephanie and R.T. David [10] obtained seven coordination polymers and studied the effect of solvents on polymer structures. Salen- [11–14] and salamo-like compounds [15–18] have been studied as versatile ligands in coordination and organometallic chemistry. Due to introduction of electronegative oxygen atoms in alkyl chain, salamolike compounds demonstrate high stability. Salamo-like ligands and their transition metal complexes [19, 20] have valuable potentials in ions recognition [21–28], antibacterial activity [29–31], catalysis [32], and some more. Their detailed theoretical studies have been carried out by DFT calculations [33] and the Hirshfeld surfaces analysis [34–36]. Introduction of terminal pyridines in salamo-like ligands can provide active coordination sites because in case of addition of metal ions to the salamo-like ligands, the terminal pyridine N atoms could participate
in coordination and give various novel complexes via self-assembly. Based on the studies of salamo-like ligands [19–22], a new type of such ligand (H2L) was designed and synthesized. By self-assembly of the H2L ligand and Cd(II) ions, a structurally novel coordination polymer was obtained. This type of coordination polymer had not been reported earlier for salamo-like metal complexes. EXPERIMENTAL All chemicals were analytical grade and obtained from Shanghai Meiruier Chemical Technology Co., Ltd. The solvents were of analytical grad
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