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Crystals
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Crystal Structure and Thermal Studies of Coordination Compounds
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Crystal Structure and Thermal Studies of Coordination Compounds

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Crystal Engineering".

Deadline for manuscript submissions: closed (20 October 2020) | Viewed by 21544

Special Issue Editors

Dr. Agata Bartyzel

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Guest Editor
Department of General and Coordination Chemistry, and Crystallography, Institute of Chemical Science, Faculty of Chemistry, Marie Curie-Sklodowska University in Lublin, 20-031 Lublin, Poland
Interests: coordination chemistry; X-ray crystallography; UV-vis spectroscopy; infrared spectroscopy; thermal analysis; transition metal organic compounds
Dr. Beata Cristóvão

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Guest Editor
Department of General and Coordination Chemistry, and Crystallography, Institute of Chemical Science, Faculty of Chemistry, Marie Curie-Sklodowska University in Lublin, 20-031 Lublin, Poland
Interests: coordination chemistry; homo- and heteronuclear complexes; Schiff base ligands; thermal analysis; magnetic properties; crystal structure; infrared spectroscopy; 3d/4d-4f metal ions compunds
Special Issues, Collections and Topics in MDPI journals
Dr. Renata Łyszczek

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Guest Editor
Department of General and Coordination Chemistry, and Crystallography, Institute of Chemical Science, Faculty of Chemistry, Marie Curie-Sklodowska University in Lublin, 20-031 Lublin, Poland
Interests: synthesis (HT, HT-MW, mechanochemistry) and characterization of s-, d- and f-metal complexes with O, N and S-donor ligands; coordination polymers and metal–organic frameworks; polycarboxylic acids; luminescent properties; hybrid materials; thermal analysis

Special Issue Information

Dear Colleagues,

Coordination compounds obtained during reaction of metal ions (transition or/and lanthanide) and various organic and/or inorganic ligands are known to have potential application as electronic, magnetic, medicine, luminescence, and catalytic materials. For this class of materials, the majority of applications are often based on their stability, including thermal and chemical stability. Hence, thermal analysis plays an important role in studying the structure and properties of coordination compounds. Thermal techniques are widely used in basic research for measuring physical (e.g., adsorption, chemisorption, crystallization, melting, crystal transition) and chemical (dehydration, desolvation, thermal decomposition, heterogeneous catalysis, etc.) changes in a substance occurring during its cooling or heating. The study of the thermal behavior of coordination compounds is a difficult task. For this reason, in the case of coordination compounds, these techniques are often complemented by other methods, especially structural and spectroscopic analysis.

This Special Issue focuses on the broad field of the progress in the research into coordination compounds, with particular attention on thermal and structural properties. Its aims to collect several high-quality papers (full original papers, communications or mini-reviews) on topics covering the design, synthesis, application, structural elucidation, thermal behavior, and characterization of complexes. We kindly invite all researchers working in the field of coordination chemistry to share their interesting experimental results with the chemical community. The topics of the papers to be submitted to this Special Issue are defined, but not limited, by the keywords presented below.

Dr. Agata Bartyzel
Dr. Beata Cristóvão
Dr. Renata Łyszczek
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Crystals is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • Structural properties
  • Molecular structure
  • Thermal properties
  • Crystal engineering
  • Coordination compounds
  • Coordination polymers
  • Metal–organic frameworks
  • Transition metals
  • Lanthanides
  • Metal–ligand interactions
  • Thermal analysis techniques
  • Multifunctional materials

Published Papers (9 papers)

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Editorial

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3 pages, 193 KiB  
Editorial
Crystal Structure and Thermal Studies of Coordination Compounds
by Agata Bartyzel, Beata Cristóvão and Reanata Łyszczek
Crystals 2020, 10(12), 1108; https://doi.org/10.3390/cryst10121108 - 4 Dec 2020
Cited by 1 | Viewed by 1817
Abstract
In recent decades, coordination compounds have been of great interest, thanks to their fascinating structures and functional properties [...] Full article
(This article belongs to the Special Issue Crystal Structure and Thermal Studies of Coordination Compounds)

Research

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10 pages, 1778 KiB  
Article
Structural Diversities of a Series of Cd(II) Coordination Complexes Based on a Flexible Tripodal N-donor Ligand
by Huarui Wang and Jianhua Qin
Crystals 2022, 12(1), 53; https://doi.org/10.3390/cryst12010053 - 31 Dec 2021
Cited by 2 | Viewed by 1463
Abstract
Three Cd(II) coordination complexes with unique structures and topologies, namely, {[Cd(tttmb)(Hbtc)]·5H2O}n (1), {[Cd(tttmb)(m-phda)(H2O)]·2H2O}n (2), and {[Cd(tttmb)(o-cpla)]·(CH3CN)·(H2O)1.5}n (3), have been successfully synthesized under [...] Read more.
Three Cd(II) coordination complexes with unique structures and topologies, namely, {[Cd(tttmb)(Hbtc)]·5H2O}n (1), {[Cd(tttmb)(m-phda)(H2O)]·2H2O}n (2), and {[Cd(tttmb)(o-cpla)]·(CH3CN)·(H2O)1.5}n (3), have been successfully synthesized under hydro(solvo)thermally condition based on a flexible tripodal N-contained ligand 1,3,5-tris(1,2,4-triazol-1-ylmethyl)-2,4,6-trimethylbenzene (tttmb) and aromatic polycarboxylate acids (H3btc = 1,2,4-benzenetricarboxylic acid, m-H2phda = 1,3-phenylenediacetic acid and o-H2cpla = Homophthalic acid). Complexes 1–3 were characterized by elemental analysis, IR spectroscopy, X-ray single-crystal diffraction and thermogravimetric analyses. 1 crystallize in the orthorhombic chiral space group P212121 and feature 3D coordination networks. 2 reveals a 2D ladder-like structure with (4,4) topology containing alternating Cd(II)/m-phda2− left- and right-handed helical motifs. 3 exhibits a 3D net with (63)(66)(7·82) topology. The structural and dimensional diversity of these complexes not only indicates that the flexible ligand tttmb exhibits strong coordination ability and diverse coordination modes, but also shows that aromatic polycarboxylates play important roles in constructing the frameworks of complexes. Moreover, the different photoluminescence behaviors of 1–3 have been studied in the solid state. Full article
(This article belongs to the Special Issue Crystal Structure and Thermal Studies of Coordination Compounds)
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9 pages, 2174 KiB  
Article
Crystal Structure, Thermodynamic Properties and DFT Studies of 5,6-dimethyl-1H-benzo[d]imidazol-3-ium 3-((2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl) -2,4-dioxo-1,5-dioxaspiro[5.5]undecane Hydrate
by Wulan Zeng, Xia Wang and Yunju Zhang
Crystals 2021, 11(11), 1393; https://doi.org/10.3390/cryst11111393 - 15 Nov 2021
Cited by 9 | Viewed by 1516
Abstract
A new 1,5-dioxaspiro[5.5] derivative coupled with a benzimidazole moiety: 5,6-dimethyl-1H-benzo[d]imidazol-3-ium 3-((2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene) methyl) -2,4-dioxo-1,5-dioxaspiro[5.5]undecane hydrate (DBH) was prepared. The crystal structure confirmed that it belongs to triclinic, P-1 space group. The title compound includes one (C19H21O8) [...] Read more.
A new 1,5-dioxaspiro[5.5] derivative coupled with a benzimidazole moiety: 5,6-dimethyl-1H-benzo[d]imidazol-3-ium 3-((2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene) methyl) -2,4-dioxo-1,5-dioxaspiro[5.5]undecane hydrate (DBH) was prepared. The crystal structure confirmed that it belongs to triclinic, P-1 space group. The title compound includes one (C19H21O8)− anion, one (C9H11N2)+ cation and one water molecule, which assembled into a 2D-net framework by O–H···O and N–H···O hydrogen bonds. The quantum chemical computations using the B3LYP/6-311G (d, p) basis level of theory reveal that the optimized geometric structure is suitable to study the molecule. The theoretically simulated FT-IR spectra and electronic spectra of DBH are compared with experimental data. The results show that the B3LYP/6-311g (d, p) method fits well with the molecular structure. In addition, the thermodynamic properties have also been studied to determine the nature of the DBH. Full article
(This article belongs to the Special Issue Crystal Structure and Thermal Studies of Coordination Compounds)
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20 pages, 8071 KiB  
Article
New Coordination Compounds of CuII with Schiff Base Ligands—Crystal Structure, Thermal, and Spectral Investigations
by Dariusz Osypiuk, Beata Cristóvão and Agata Bartyzel
Crystals 2020, 10(11), 1004; https://doi.org/10.3390/cryst10111004 - 5 Nov 2020
Cited by 19 | Viewed by 2993
Abstract
The new mono-, di- and tetranuclear coordination compounds [Cu(HL1)]·H2O (1), [Cu2(L1)(OAc)(MeOH)]·2H2O·MeOH (2), [Cu4(L2)2(OAc)2]·4MeOH (3), and [Cu4(L2)2(OAc)2]·4H2 [...] Read more.
The new mono-, di- and tetranuclear coordination compounds [Cu(HL1)]·H2O (1), [Cu2(L1)(OAc)(MeOH)]·2H2O·MeOH (2), [Cu4(L2)2(OAc)2]·4MeOH (3), and [Cu4(L2)2(OAc)2]·4H2O·4MeOH (4) were synthesized by the direct reaction of 2,2′-{(2-hydroxypropane-1,3-diyl)bis[nitrilomethylidene]}bis(4-bromo-6-methoxyphenol) (H3L1) or 2,2′-{(2-hydroxypropane-1,3-diyl)bis(nitriloeth-1-yl-1-ylidene)}diphenol (H3L2) and the Cu(II) salt. They were characterized by elemental analysis, X-ray fluorescence (XRF), Fourier transform infrared (FTIR) spectroscopy, simultaneous thermal analysis and differential scanning calorimetry (TG/DSC), and thermal analysis coupled with Fourier transform infrared spectroscopy (TG-FTIR) techniques and the single crystal X-ray diffraction study. In the dinuclear complex 2, the copper(II) ions are bridged by an alkoxo- and a carboxylato bridges. The tetranuclear complexes 3 and 4 are formed from dinuclear species linkage through the phenoxo oxygen atoms of the fully deprotonated H3L2. Compounds 1–4 are stable at room temperature. During heating in air, at first, the solvent molecules (water and/or methanol) are lost and after that, the organic part undergoes defragmentation and combustion. The final decomposition solid product is CuO. The main gaseous products resulting from the thermal degradation of 1–4 in a nitrogen atmosphere were: H2O, MeOH, CH3COOH, CH4, C6H5OH, CO2, CO, and NH3. Full article
(This article belongs to the Special Issue Crystal Structure and Thermal Studies of Coordination Compounds)
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14 pages, 5405 KiB  
Article
Varying the Dimensionality of Cu(II)-Based Coordination Polymers Through Solvent Influence
by Irina A. Kühne, Anthony B. Carter, George E. Kostakis, Christopher E. Anson and Annie K. Powell
Crystals 2020, 10(10), 893; https://doi.org/10.3390/cryst10100893 - 2 Oct 2020
Cited by 5 | Viewed by 2652
Abstract
This work reports the synthesis and structure of a large porous zeotype network observed within compound (1) using {Cu2(piv)4} as the linking unit (piv = pivalate). The slow in situ formation of the hmt ligand (hexamethylenetetramine) appears [...] Read more.
This work reports the synthesis and structure of a large porous zeotype network observed within compound (1) using {Cu2(piv)4} as the linking unit (piv = pivalate). The slow in situ formation of the hmt ligand (hexamethylenetetramine) appears to be key in generating a µ4-bridging mode of the hmt-node. Attempts to improve the low yield of compound (1) using different solvent layer diffusion methods resulted in the µ3-hmt complexes (2) and (3). Both compounds exhibit a 3D network of two intertwined chiral networks. Strong hydrogen bonding present in (3) leads to the formation of intertwined, DNA-like double-helix structures. The use of bulky solvents in the synthesis of compound (4) leads to the structure crystallizing solvent-free. The packing of (4) is dominated by energy minimization, which is achieved when the 1D-“cylinders” pack into the closest possible arrangement. This work highlights the potential for solvent controlled synthesis of extended copper-hmt systems. Full article
(This article belongs to the Special Issue Crystal Structure and Thermal Studies of Coordination Compounds)
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11 pages, 2503 KiB  
Article
Coordination-Induced Self-Assembly of a Heteroleptic Paddlewheel-Type Dirhodium Complex
by Kazuki Arakawa, Natsumi Yano, Nanako Imasaki, Yoshihiro Kohara, Daiki Yatsushiro, Daiki Atarashi, Makoto Handa and Yusuke Kataoka
Crystals 2020, 10(2), 85; https://doi.org/10.3390/cryst10020085 - 3 Feb 2020
Cited by 5 | Viewed by 2764
Abstract
A novel heteroleptic paddlewheel-type dirhodium (Rh2) complex [Rh2(O2CCH3)3(PABC)] (1; PABC = para-aminobenzenecarboxylate), which has an amino group as a potential donor site for coordination with the metal ion, was synthesized [...] Read more.
A novel heteroleptic paddlewheel-type dirhodium (Rh2) complex [Rh2(O2CCH3)3(PABC)] (1; PABC = para-aminobenzenecarboxylate), which has an amino group as a potential donor site for coordination with the metal ion, was synthesized and characterized by 1H NMR, ESI-TOF-MS, infrared spectra, and elemental analysis. The slow evaporation of N,N-dimethylformamide (DMF)-dissolved 1 produces the purple-colored crystalline polymeric species [Rh2(O2CCH3)3 (PABC)(DMF)]n (1P). Single-crystal and powder X-ray diffraction analyses, as well as thermo-gravimetric analysis, clarified that 1P formed a one-dimensional polymeric structure, in which the two axial sites of the Rh2 ion in 1P are coordinated by a DMF molecule and an amino group of the PABC ligand of the neighboring molecule 1, by coordination-induced self-assembly (polymerization) with an Rh-amino bond. The reversible structural change (self-assembly and disassembly transformations) between the discrete species [Rh2(O2CCH3)3(PABC)(DMF)2] (1D; green solution) and the polymeric species 1P (purple solid) was accompanied by a color change, which easily occurred by the dissolution and evaporation procedures with DMF. Full article
(This article belongs to the Special Issue Crystal Structure and Thermal Studies of Coordination Compounds)
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10 pages, 1773 KiB  
Article
A Flexible Aromatic Tetracarboxylate as a New Linker for Coordination Polymers
by Wenjun Gu, Jinzhong Gu and Alexander M. Kirillov
Crystals 2020, 10(2), 84; https://doi.org/10.3390/cryst10020084 - 3 Feb 2020
Cited by 5 | Viewed by 2273
Abstract
Two new cadmium(II)-based materials, featuring two-dimensional (2D) [Cd2(μ6-deta)(bpy)(H2O)]n (1) and three-dimensional (3D) [Cd2(μ5-deta)(bpy)2(H2O)]n (2) structures, were constructed by the hydrothermal method from 2,3′,4′,5-diphenyl [...] Read more.
Two new cadmium(II)-based materials, featuring two-dimensional (2D) [Cd2(μ6-deta)(bpy)(H2O)]n (1) and three-dimensional (3D) [Cd2(μ5-deta)(bpy)2(H2O)]n (2) structures, were constructed by the hydrothermal method from 2,3′,4′,5-diphenyl ether tetracarboxylic acid (H4deta) as an unexplored linker in research on coordination polymers (CPs) and 2,2′-bipyridine (bpy) as a mediator of crystallization. Microcrystalline samples of 1 and 2 were analyzed by IR/PXRD/EA/TGA and X-ray diffraction using single crystals. Structures and topologies of CPs 1 and 2 were established, revealing a 4,6L45 topological layer in 1 and a 3,5T1 topological framework in 2. Structural differences for 1 and 2 are attributed to distinct molar ratios between Cd2+ and bpy during the hydrothermal synthesis. Luminescence and thermal behavior of the obtained materials were also investigated. The present work opens up the use of an unexplored 2,3′,4′,5-diphenyl ether tetracarboxylic acid as a versatile and flexible linker toward the generation of functional coordination polymer materials. Full article
(This article belongs to the Special Issue Crystal Structure and Thermal Studies of Coordination Compounds)
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10 pages, 2253 KiB  
Article
Coordination Assemblies of Zn(II) Coordination Polymers: Positional Isomeric Effect and Optical Properties
by Chang-Jie Liu, Tong-Tong Zhang, Wei-Dong Li, Yuan-Yuan Wang and Shui-Sheng Chen
Crystals 2019, 9(12), 664; https://doi.org/10.3390/cryst9120664 - 10 Dec 2019
Cited by 7 | Viewed by 2669
Abstract
Two Zn(II) coordination polymers (CPs) [Zn(L)(pphda)] (1) and [Zn(L)(ophda)]·H2O (2) were prepared by reactions of ZnSO4·7H2O based on the N-donor 1,4-di(1H-imidazol-4-yl)benzene (L) ligand and two flexible carboxylic acids isomers of 1,4-phenylenediacetic [...] Read more.
Two Zn(II) coordination polymers (CPs) [Zn(L)(pphda)] (1) and [Zn(L)(ophda)]·H2O (2) were prepared by reactions of ZnSO4·7H2O based on the N-donor 1,4-di(1H-imidazol-4-yl)benzene (L) ligand and two flexible carboxylic acids isomers of 1,4-phenylenediacetic acid (H2pphda) and 1,2-phenylenediacetic acid (H2ophda) as mixed ligands, respectively. Structures of CPs 1 and 2 were characterized by elemental analysis, Infrared spectroscopy (IR), thermogravimetric analysis and single-crystal X-ray diffraction. The CP 1 is a fourfold interpenetrating 66-diamond (dia) architecture, while 2 is a 2D (4, 4) square lattice (sql) layer based on the Zn2(cis-1,2-ophda2−)2 binuclear Zn(II) subunits. The luminescent property, including luminescence lifetime and quantum yield (QY), have been investigated for CPs 1 and 2. Full article
(This article belongs to the Special Issue Crystal Structure and Thermal Studies of Coordination Compounds)
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8 pages, 1881 KiB  
Article
Two Interpenetrated Zn(II) Coordination Polymers: Synthesis, Topological Structures, and Property
by Zi-Wei He, Chang-Jie Liu, Wei-Dong Li, Shuai-Shuai Han and Shui-Sheng Chen
Crystals 2019, 9(11), 601; https://doi.org/10.3390/cryst9110601 - 17 Nov 2019
Cited by 8 | Viewed by 2326
Abstract
Two interpenetrated coordination polymers (CPs) {[Zn1(L)(NO2pbda)]n[Zn2(L)(NO2pbda)]n} (1) and [Zn(L)(Brpbda)]n (2) were prepared by reactions of zinc sulfate heptahydrate with N-donor ligands of 1,4-di(1H-imidazol-4-yl)benzene (L) and auxiliary carboxylic acids [...] Read more.
Two interpenetrated coordination polymers (CPs) {[Zn1(L)(NO2pbda)]n[Zn2(L)(NO2pbda)]n} (1) and [Zn(L)(Brpbda)]n (2) were prepared by reactions of zinc sulfate heptahydrate with N-donor ligands of 1,4-di(1H-imidazol-4-yl)benzene (L) and auxiliary carboxylic acids of nitroterephthalic acid (H2NO2pbda) and 2,5-dibromoterephthalic acid (H2Brpbda), respectively. The structures of the CPs were characterized by Fourier-Transform Infrared (IR) spectroscopy, elemental analysis, and single-crystal X-ray diffraction. The coordination polymer 1 has two different (4, 4) sql 2D layer structures based on the [Zn(L)(NO2pbda)] moiety, which results in inclined interpenetration with a 2D + 2D → 3D architecture, while the CP 2 exhibits a 3-fold interpenetrating dmp network. The diffuse reflectance spectra are also investigated for the CPs 1 and 2. Full article
(This article belongs to the Special Issue Crystal Structure and Thermal Studies of Coordination Compounds)
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