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Article

Synthesis, Crystal Structures, and Properties of Two Coordination Polymers Built from Imidazolyl and Carboxylate Ligands

College of Chemistry & Chemical Engineering, Fuyang Normal University, Fuyang 236041, China
*
Author to whom correspondence should be addressed.
Crystals 2017, 7(3), 73; https://doi.org/10.3390/cryst7030073
Submission received: 6 February 2017 / Revised: 26 February 2017 / Accepted: 28 February 2017 / Published: 10 March 2017
(This article belongs to the Section Crystalline Materials)

Abstract

:
Two new two-dimensional (2D) layer coordination polymers—namely, [Cd(L)2]n (1) and [Co(L)2(H2O)]n (2)—were synthesized by the reaction of corresponding metal salts with 3-(1H-imidazol-4-yl)benzoic acid (HL) incorporating 4-imidazolyl and carboxylate functional groups, and characterized by single-crystal X-ray diffraction, elemental analysis, IR spectroscopy, and powder X-ray diffraction (PXRD). Complex 1 is a 2D network with (4, 4) topology, while 2 is a typical 63-hcb topology net. Complex 1 exhibits intense light blue emission in the solid state at room temperature.

1. Introduction

In the last two decades, coordination polymers have become an expanding research topic in the fields of synthetic chemistry and materials science, not only because of their charming architectures and intricate topologies, but also their widely applications in numerous areas in fluorescence, magnetic properties, electrochemistry, gas adsorption/separation, catalysis, and so on [1,2,3,4,5,6,7,8]. The structure design methodology and properties of coordination polymers are mainly dependent on the intrinsic organic linkers [9,10], inorganic metal units, as well as the external synthesis conditions such as reaction temperatures, pH of the medium, reaction solvents, and counter anions [11,12,13]. Generally, organic linkers with N and/or O donors have often been utilized as effective building units in the process of coordination polymers [14,15]. In our previous studies, we make great efforts to design favourable organic ligands including imidazolyl- or carboxylate groups. For example, we designed the series of 4-imidazole-containing imidazole ligands and synthesized the porous coordination polymers based on the 4-imidazolate-metal building units, showing favourable gas selective adsorption property for CO2 molecules [16,17]. Because of the diversity of the coordination modes of carboxylate groups, we deliberately design the difunction ligand 4-(1H-imidazol-4-yl)benzoic acid incorporating 4-imidazolyl and carboxylate functional groups that exhibit the diverse coordination modes because of these difunctional groups [18]. Two series of Cu(II) and Cd(II) coordination polymers are constructed based on 4-(1H-imidazol-4-yl)benzoic acid. As an extension of our previous work, we synthesized a new organic ligand-3-(1H-imidazol-4-yl)benzoic acid. Here, we report the synthesis and crystal structure of two new coordination polymers of [Cd(L)2]n (1) and [Co(L)2(H2O)]n (2) obtained by the reaction of 3-(1H-imidazol-4-yl)benzoic acid (HL) with corresponding metal salts under hydrothermal condition.

2. Results and Discussion

2.1. Structural Description of [Cd(L)2]n (1)

The X-ray single-crystal structural analysis reveals that [Cd(L)2]·H2O crystallizes in orthorhombic Pbcn space group. The asymmetric unit of 1 contains one crystallographically-independent Cd(II) atom, two L ligands, and one free lattice water molecule. As shown in Figure 1, the Cd1 centre with O4N2 binding set is coordinated by two pairs of oxygen atoms (O(1A), O(1B) and O(2A), O(2B)) of two chelating carboxylate groups from two distinct L ligands and two nitrogen atoms (N1, N1C) from other two L ligands, displaying a highly distorted octahedral coordination sphere. The Cd–O distances are 2.277(2) and 2.488(3) Å, while the Cd–N one is 2.265(3) Å, and the coordination angles around Cd(1) are in the range of 54.86(8)–144.02(8)° (Table 1). In this complex, each L ligand acts as a μ2-bridge to link two Cd(II) atoms while each Cd(II) atom connects four different L ligands. In 1, two L ligands and two Cd(II) ions form a macrocycle through the coordination bonds, where the lateral Cd···Cd distances are 8.33 Å, and the diagonal Cd···Cd distances are 10.01 and 13.33 Å, respectively. Thus, the shape of this macrocycle is a rhombus. In 1, each L links two Cd(II) ions to form a two-dimensional (2D) (4, 4) net along the ab plane (Figure 2 and Figure 3). And the C–H···O (C(5)···O(2) 2.773(4) Å, C(5)–H(5)···O(2) 100°) hydrogen bond exist among the 2D layers highlighted in red dotted lines; particularly, the non-classic weak interaction (C(9)–H(9)···π, 2.756 Å) also exists between the two neighbouring 2D layers, which further links the 2D layers into a three-dimensional (3D) supramolecular polymer (Figure 4).

2.2. Structural Description of [Co(L)2(H2O)]n (2)

When Co(NO3)2·6H2O, instead of Cd(NO3)2·4H2O was used in the reaction, 2 with a different structure was isolated. Compound 2 crystallizes in the monoclinic space group P21/c. The asymmetric unit of 2 contains one crystallographically-independent Co(II) atom, two L ligands, and one coordinated water molecule. As shown in Figure 5, the Co1 has a distorted octahedral environment in which the equatorial plane contains O3, O4 atoms of one chelating carboxylate groups from one L ligand, and N3B, O1A from other two distinct L ligands, and the atoms N1 and O5 from L ligand and water molecules occupy the axial positions with an N1–Co1–O5 angle of 174.8° (Table 1). The two different L ligand employ as μ2-bridge to link two Co(II) atoms, but two carboxylate groups adopting μ1-η1:η°-monodentate and μ1-η1:η1-chelating coordination mode, respectively. In return, each Co(II) atom connected other three Co(II) atoms by the L ligand. Topologically, L ligands bridge the Co(II) atoms to form a 2D layer with 63-hcb topology where the Co(II) atom and L ligand act as 3- and 2-connected nodes, respectively (Figure 6 and Figure 7). It is noteworthy that the NH or N atom of imidazolyl groups and the carboxylate group from L can be effective hydrogen bonding donors or acceptors in the construction of supramolecular structures. It can be clearly seen that the adjacent 2D layers are further linked by rich N–H···O, C–H···O hydrogen bonds (N(4)···O(2) 2.824(19) Å, N(4)–H(4)···O(2) 143°; O(5)···O(4) 2.787(18) Å, O(5)–H(5A)···O(4) 172°) to produce a 3D supramolecular polymer (Figure 8). Particularly, two benzene rings of the L ligands between the adjacent 2D layers are nearly parallel with a dihedral angle of 3.27° and are separated by a centroid–centroid distance of 3.58 Å, indicating the presence of π-π stacking interactions (Figure 8) [19].

2.3. Thermal Analysis and Powder X-ray Diffraction Analysis

Complexes 1 and 2 were subjected to thermogravimetric analysis (TGA) to ascertain the stability of supramolecular architecture, and the result is shown in Figure 9. No obvious weight loss was found for 1 before the decomposition of the framework occurred at about 405 °C, which is in good agreement with the results of the crystal structure. The first weight loss of 3.92% around 200 °C indicates the exclusion of coordinated water molecules (calc. 3.98%), and the decomposition of the residue occurred at 370 °C for 2. A powder XRD experiment was carried out to confirm the phase purity of bulk sample, and the experimental pattern of the as-synthesized sample can be considered comparable to the corresponding simulated one, indicating the phase purity of the sample (Figure 10). Furthermore, the thermal stability of 1 and 2 and the PXRD patterns under different temperatures were examined (Figure 10). The results imply that complexes 1 and 2 are stable up to 280 °C and 240 °C, respectively.

2.4. Photoluminescent Property

Inorganic–organic hybrid complexes—especially comprising the d10 closed-shell metal centre and aromatic-containing system—have been intensively investigated for attractive fluorescence properties and potential applications, such as chemical sensors and photochemistry [20,21,22,23]. In this paper, the solid-state photoluminescent property of complex 1 has been investigated in the solid state at room temperature. Complex 1 exhibits light blue emission with maximum at 419 nm upon excitation at 320 nm as depicted in Figure 11, indicating that it may be a potential hybrid inorganic–organic photoactive material.

3. Experimental Section

3.1. Materials and Instrumentation

All the commercially available chemicals and solvents were of reagent grade and used as received without further purification. Elemental analyses were performed on a Perkin-Elmer 240C Elemental Analyzer. IR spectra were recorded on a Bruker Vector 22 Fourier transform infrared (FT-IR) spectrophotometer (Bruker Instrument Inc., Karlsruhe, Germany) using KBr pellets. Thermogravimetric analyses (TGA) were performed on a simultaneous SDT 2960 thermal analyser (Thermal Analysis Instrument Inc., New Castle, DE, USA) under nitrogen with a heating rate of 10 °C·min1. Power X-ray diffraction (PXRD) patterns were measured on a Shimadzu XRD-6000 X-ray diffractometer (Shimadzu Corporation, Kyoto, Japan) with Cu (λ = 1.5418 Å) radiation at room temperature. The fluorescent spectra were measured using a Perkin Elmer LS-55B fluorescence spectrometer (PerkinElmer, Billerica, MA, USA).

3.2. Synthesis of [Cd(L)2]n (1)

A mixture of HL (0.021 g, 0.1 mmol), Cd(NO3)2·4H2O (0.0308 g, 0.1 mmol), and NaOH (0.004 g, 0.1 mmol) in 10 mL H2O was sealed in a 20 mL Teflon-lined stainless steel container and heated at 120 °C for 72 h. Colourless block crystals of 1 were collected with a yield of 52% by filtration and washed with water and ethanol several times. Anal. Calcd. (%) for C20H14N4O4Cd: C, 49.35; H, 2.90; N, 11.51. Found (%): C, 49.53; H, 2.76; N, 11.39. IR(KBr): 3680–2750 (m), 1615 (s), 1535 (s), 1399 (s), 1188 (w), 1128 (m), 1094 (s), 950 (m), 853 (m), 785 (m), 701 (w), 650 (m), 506 (m) cm−1.

3.3. Synthesis of [Co(L)2(H2O)]n (2)

Complex 2 was obtained by the same procedure used for the preparation of 1 except that the Cd(NO3)2·4H2O was replaced by Co(NO3)2·6H2O (0.029 g, 0.1 mmol). Purple block crystals of 2 were collected in 83% yield. Anal. Calcd. (%) for C20H16N4O5Co: C, 53.23; H, 3.57; N, 12.41. Found (%): C, 53.01; H, 3.62; N, 12.16. IR(KBr): 3650–2350 (m), 1598 (s), 1549 (s), 1371 (s), 1303 (w), 1225 (m), 1173 (m), 1072 (m), 975 (m), 837 (m), 781 (s), 712 (m), 627 (m), 587 (m), 518 (w) cm−1.

3.4. Crystal Structure Determination

The single crystal data of [Cd(L)2]n (1) and [Co(L)2(H2O)]n (2) were collected on a Bruker Smart APEX CCD diffractometer (Bruker, Billerica, MA, USA) with graphite-monochromated MoKα radiation (λ = 0.71073 Å) at 293(2) K. The structure was solved by direct method and refined by full-matrix least squares on F2 using the SHELX-97 program [24]. The crystallographic data and structural refinement are listed in Table 2.

4. Conclusions

In summary, we successfully obtained two new coordination polymers [Cd(L)2]n (1) and [Co(L)2(H2O)]n (2) by the reaction of corresponding metal salts with 3-(1H-imidazol-4-yl)benzoic acid incorporating 4-imidazolyl and carboxylate functional groups. Both complexes show 2D layer structures, and 1 is a (4, 4) topology net while 2 is a typical 63-hcb topology network. Furthermore, complex 1 exhibits blue photoluminescence emission at 419 nm upon excitation at 320 nm.

Supplementary Materials

Crystallographic data for the structure reported in this paper has been deposited with the Cambridge Crystallographic Data Centre as supplementary publication Nos. CCDC 1531060 for 1 and 1531061 for 2. Copy of the data can be obtained free of charge on application to CCDC, 12 Union Road, Cambridge CB2 1EZ, UK (Fax: +44-1223-336-033; E-Mail: deposit@ccdc.cam.ac.uk).

Acknowledgments

This project was supported by Natural Science Foundation of Fuyang (KJ2011B123).

Author Contributions

Xing-Zhe Guo, Zi-Long Li and Shan-Shan Shi synthesized the metal coordination polymers. Zi-You Zhang analysed the crystal data of coordination polymers. Shui-Sheng Chen designed the method and guided the manuscript.

Conflicts of Interest

The authors declare no conflict of interest.

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Figure 1. The coordination environment of Cd(II) ion in 1 with the ellipsoids drawn at the 30% probability level. The hydrogen atoms and free lattice water molecule are omitted for clarity. Symmetry code: A 0.5 + x, 0.5 + y, 0.5 − z, B 1.5 − x, 0.5 + y, z, C 2 − x, y, 0.5 − z.
Figure 1. The coordination environment of Cd(II) ion in 1 with the ellipsoids drawn at the 30% probability level. The hydrogen atoms and free lattice water molecule are omitted for clarity. Symmetry code: A 0.5 + x, 0.5 + y, 0.5 − z, B 1.5 − x, 0.5 + y, z, C 2 − x, y, 0.5 − z.
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Figure 2. 2D layered structure of 1.
Figure 2. 2D layered structure of 1.
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Figure 3. The 2D (4, 4) sql layered network of 1.
Figure 3. The 2D (4, 4) sql layered network of 1.
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Figure 4. 3D supramolecular network structure of 1 linked by C-H···π stacking interactions.
Figure 4. 3D supramolecular network structure of 1 linked by C-H···π stacking interactions.
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Figure 5. The coordination environment of Co(II) ion in 2 with the ellipsoids drawn at the 30% probability level. The hydrogen atoms are omitted for clarity. Symmetry code: A 1 − x, 2 − y, 1 − z, B 2 − x, 0.5 + y, 1.5 − z.
Figure 5. The coordination environment of Co(II) ion in 2 with the ellipsoids drawn at the 30% probability level. The hydrogen atoms are omitted for clarity. Symmetry code: A 1 − x, 2 − y, 1 − z, B 2 − x, 0.5 + y, 1.5 − z.
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Figure 6. The 2D network structure of 2.
Figure 6. The 2D network structure of 2.
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Figure 7. The representation of 63-hcb framework of 2.
Figure 7. The representation of 63-hcb framework of 2.
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Figure 8. 3D supramolecular network structure of 2 linked by hydrogen bonds indicated by a dashed line and π-π stacking interactions of benzene groups.
Figure 8. 3D supramolecular network structure of 2 linked by hydrogen bonds indicated by a dashed line and π-π stacking interactions of benzene groups.
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Figure 9. Thermal analysis curve of the complexes 1 and 2.
Figure 9. Thermal analysis curve of the complexes 1 and 2.
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Figure 10. Powder X-ray diffraction patterns of complexes 1 and 2 at varied temperature. Complex 1: 1. Simulated; 2. As-synthesized; 3. Experimental at 200 °C; 4. Experimental at 260 °C; 5. Experimental at 280 °C; Complex 2: 1. Simulated; 2. As-synthesized; 3. Experimental at 150 °C; 4. Experimental at 210 °C; 5. Experimental at 240 °C.
Figure 10. Powder X-ray diffraction patterns of complexes 1 and 2 at varied temperature. Complex 1: 1. Simulated; 2. As-synthesized; 3. Experimental at 200 °C; 4. Experimental at 260 °C; 5. Experimental at 280 °C; Complex 2: 1. Simulated; 2. As-synthesized; 3. Experimental at 150 °C; 4. Experimental at 210 °C; 5. Experimental at 240 °C.
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Figure 11. Solid-state photoluminescent spectra of 1 at room temperature.
Figure 11. Solid-state photoluminescent spectra of 1 at room temperature.
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Table 1. Selected bond lengths (Å) and bond angles (°) for 1 and 2.
Table 1. Selected bond lengths (Å) and bond angles (°) for 1 and 2.
BonddBondd
1
Cd(1)–N(1) 2.265(3) Cd(1)–O(2) ii 2.277(2)
Cd(1)–O(1) i 2.488(3)
2
Co(1)–O(1) i 2.0178(12)Co(1)–N(3) ii 2.0667(14)
Co(1)–N(1) 2.1095(15) Co(1)–O(4) 2.1667(12)
Co(1)–O(4) 2.1667(12) Co(1)–O(5) 2.2327(13)
AngleωAngleω
1
N(1) iii–Cd(1)–N(1) 96.46(13) N(1) iii–Cd(1)–O(2) iv 124.03(10)
N(1)–Cd(1)–O(2) iv 89.19(9)O(2) iv–Cd(1)–O(2) v 131.67(13)
N(1) iii–Cd(1)–O(1) v 144.02(8)N(1)–Cd(1)–O(1)#3 102.62(10)
O(2) iv–Cd(1)–O(1) v 86.79(9)O(2) v–Cd(1)–O(1) v 54.86(8)
O(1) v–Cd(1)–O(1) iv 79.06(15)
2
O(1) iii–Co(1)–N(3) iv 99.42(6)O(1) iii–Co(1)–N(1) 97.01(5)
N(3) iv–Co(1)–N(1) 92.00(6)O(1) iii–Co(1)–O(4) 152.05(5)
N(3) iv–Co(1)–O(4) 107.27(5)N(1)–Co(1)–O(4) 90.31(5)
O(1) iii–Co(1)–O(3) 92.96(5)N(3) iv–Co(1)–O(3) 167.60(5)
N(1)–Co(1)–O(3) 87.26(5)O(4)–Co(1)–O(3) 60.37(4)
O(1) iii–Co(1)–O(5) 87.23(5)N(3) iv–Co(1)–O(5) 90.26(5)
N(1)–Co(1)–O(5) 174.81(5)O(4)–Co(1)–O(5) 84.55(5)
O(3)–Co(1)–O(5) 89.53(5)
Symmetry codes: (i) −x + 2, y, −z + 1/2; (ii) x + 1/2, y + 1/2, −z + 1/2; (iii) −x + 1, −y + 2,z + 1; (iv) −x + 2, y + 1/2, −z + 3/2; (iv) −x + 2, y−1/2, −z + 3/2.
Table 2. Crystallographic data and structure refinement for 1 and 2.
Table 2. Crystallographic data and structure refinement for 1 and 2.
Empirical FormulaC20H14N4O4CdC20H16N4O5Co
Formula weight486.75451.30
Temperature/K296(2)296(2) K
Crystal systemOrthorhombicMonoclinic
Space groupPbcnP21/c
a10.008(6)14.201(2)
b13.330(8) A19.000(3)
c14.580(9)7.1599(11)
α9090
β9094.201(3)
γ9090
Volume/Å31945(2)1926.7(5)
Z44
ρcalc mg/mm31.6621.556
μ/mm−11.1570.932
S1.0261.029
F(000)968924
Index ranges−13 ≤ h ≤ 13, −18 ≤ h ≤ 10,
−17 ≤ k ≤ 17, −24 ≤ k ≤ 24,
−18 ≤ l ≤ 18−9 ≤ l ≤ 9
Reflections collected19,00813,088
Independent reflections2244 4440
Data/restraints/parameters2244/0/1324440/0/276
Goodness-of-fit on F21.0261.029
Final R indexes (I ≥ 2σ (I))R1 = 0.0397, wR2 = 0.1217R1 = 0.0300, wR2 = 0.0723
Final R indexes (all data)R1 = 0.0440, wR2 = 0.1309R1 = 0.0365, wR2 = 0.0757
Largest diff. peak/hole/e·Å−31.301/−0.7310.404/−0.242

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MDPI and ACS Style

Guo, X.-Z.; Zhang, Z.-Y.; Li, Z.-L.; Shi, S.-S.; Chen, S.-S. Synthesis, Crystal Structures, and Properties of Two Coordination Polymers Built from Imidazolyl and Carboxylate Ligands. Crystals 2017, 7, 73. https://doi.org/10.3390/cryst7030073

AMA Style

Guo X-Z, Zhang Z-Y, Li Z-L, Shi S-S, Chen S-S. Synthesis, Crystal Structures, and Properties of Two Coordination Polymers Built from Imidazolyl and Carboxylate Ligands. Crystals. 2017; 7(3):73. https://doi.org/10.3390/cryst7030073

Chicago/Turabian Style

Guo, Xing-Zhe, Zhi-You Zhang, Zi-Long Li, Shan-Shan Shi, and Shui-Sheng Chen. 2017. "Synthesis, Crystal Structures, and Properties of Two Coordination Polymers Built from Imidazolyl and Carboxylate Ligands" Crystals 7, no. 3: 73. https://doi.org/10.3390/cryst7030073

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