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Synthesis, Crystal Structures and Hirshfeld Surface Analysis of Coordination Compounds...
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Synthesis, Crystal Structures and Hirshfeld Surface Analysis of Coordination Compounds (Volume II)

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Hybrid and Composite Crystalline Materials".

Deadline for manuscript submissions: closed (28 February 2023) | Viewed by 21809

Printed Edition Available!
A printed edition of this Special Issue is available here.

Special Issue Editor

Dr. Waldemar Maniukiewicz

E-Mail Website
Guest Editor
Institute of General and Ecological Chemistry, Lodz University of Technology, Żeromskiego 116, 90-924 Lodz, Poland
Interests: coordination chemistry; solid-state chemistry; medicinal chemistry; X-ray crystallography; solid-state synthesis; crystal engineering; molecular structure; polymorphism
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

It is worth recalling that 125 years have passed since the pioneering work of Alfred Werner on the stereochemistry of coordination compounds, which emphasized the number and nature of the groups attached to the metal ion. These compounds are still compelling and experimentally demanding frontiers in modern inorganic chemistry. Every year we observe the emergence of scientific reports on the synthesis of new complexes with unexpected bonding modes, structures, and properties.

This Special Issue of Crystals is expected to provide an excellent platform to report results that highlight the synthesis and crystal structures of coordination compounds. Furthermore, Hirshfeld surface analysis has become a widely used method for exploring intermolecular interactions within a crystal structure in a remarkable way.

As Guest Editor, I invite scientists from various fields to submit articles which discuss the crystal chemistry of coordination chemistry. This includes examples of synthesis and experimentally determined crystal structures. New approaches to the synthesis of coordination complexes are particularly encouraged.

Dr. Waldemar Maniukiewicz
Guest Editor

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Keywords

  • coordination complexes
  • synthesis
  • crystal and molecular structure
  • hirshfeld surface analysis
  • non-covalent interactions

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Published Papers (13 papers)

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Research

15 pages, 8373 KiB  
Article
Structural and Hirshfeld Surface Analysis of Thallium(I) and Indium(III) Complexes of a Soft Scorpionate Ligand
by Kiyoshi Fujisawa, Ayaka Kuboniwa, Sang Loon Tan and Edward R. T. Tiekink
Crystals 2023, 13(5), 745; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst13050745 - 29 Apr 2023
Cited by 1 | Viewed by 895
Abstract
Two complexes containing a soft sulfur-substituted tris(pyrazolyl)hydroborate ligand, namely [TlI(TmtBu)]2∙2H2O and [InIII(TmtBu)2](InCl4), where TmtBu is the tris(3-tert-butyl-2-sulfanylidene-1H-imidazol-1-yl)hydroborate anion, have been characterized. The [...] Read more.
Two complexes containing a soft sulfur-substituted tris(pyrazolyl)hydroborate ligand, namely [TlI(TmtBu)]2∙2H2O and [InIII(TmtBu)2](InCl4), where TmtBu is the tris(3-tert-butyl-2-sulfanylidene-1H-imidazol-1-yl)hydroborate anion, have been characterized. The {TlS}2 core of the former has the shape of a diamond. Each S atom of the TmtBu anion coordinates differently: one S is connected to one Tl atom, one bridges both Tl atoms, while the third S atom connects solely to the second Tl atom. The S4 donor set defines a seesaw geometry. The independent H2O molecule forms O–H···S and localized O–H···π(pyrazolyl) contacts. Flattened octahedral geometries defined by S6 donor sets are noted for the two independent cations in [InIII(TmtBu)2](InCl4). In the crystal of [TlI(TmtBu)]2∙2H2O, pyrazolyl-C–H···O(water) interactions connect the dimeric units into a linear supramolecular chain, chains pack without directional interactions between them. In the crystal of [InIII(TmtBu)2](InCl4), alternating rows of independent cations are interspersed by anions. The primary points of contact within a three-dimensional architecture are of the type In–Cl···π(pyrazolyl) and C–H···Cl. The assessment of the molecular packing was complemented by considering the calculated Hirshfeld surfaces and two-dimensional fingerprint plots (overall and delineated into individual contacts). Full article
(This article belongs to the Special Issue Synthesis, Crystal Structures and Hirshfeld Surface Analysis of Coordination Compounds (Volume II))
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14 pages, 3371 KiB  
Article
Novel Mononuclear Tetrabromonitrosylrhenate(II) Complexes Containing Azole-Type Ligands: Magnetostructural Characterization through Hirshfeld Surfaces Analysis
by Mario Pacheco, Javier González-Platas, Carlos Kremer, Miguel Julve, Francesc Lloret and Alicia Cuevas
Crystals 2023, 13(4), 658; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst13040658 - 11 Apr 2023
Viewed by 1144
Abstract
Our research group has made incursions into the scarcely known coordination chemistry of rhenium(II). The literature shows that Re(II) mononuclear complexes are attractive in molecular magnetism due to high magnetic anisotropy because of a significant spin-orbit coupling, making them a potential source for [...] Read more.
Our research group has made incursions into the scarcely known coordination chemistry of rhenium(II). The literature shows that Re(II) mononuclear complexes are attractive in molecular magnetism due to high magnetic anisotropy because of a significant spin-orbit coupling, making them a potential source for new molecule-based magnets. In this work, we present the preparation of four novel Re(II) compounds of general formula NBu4[Re(NO)Br4(L)] [NBu4+ = tetra-n-butylammonium: L = imidazole (1), pyrazole (2), 1,2,4-triazole (3) and 1H-tetrazole (4)]. The four compounds were fully characterized by single-crystal X-ray diffraction, infrared spectroscopy, and cryomagnetic measurements in the temperature range of 1.8–300 K. Their crystal structures consist of mononuclear [Re(NO)Br4(L)]− complex anions and NBu4+ cations. Each Re(II) ion is six-coordinate with a linear nitrosyl group and one monodentate nitrogen-donor (L), which are trans-positioned, plus four bromide groups, building a tetragonally distorted octahedral surrounding. The inter-anionic contacts were thoroughly analyzed using Hirshfeld surface analyses (plots over the dnorm, shape index, and 2D fingerprints). Cryomagnetic measurements show that these complexes behave as quasi-magnetically isolated spin doublets with weak antiferromagnetic interactions at low temperatures. The magnetic behavior of Re(II) was modeled by the influence of the ligand field, tetragonal distortion, spin-orbit coupling, and covalence effects. In addition, the antiferromagnetic exchange coupling was correlated to the nature of the intermolecular interactions. Full article
(This article belongs to the Special Issue Synthesis, Crystal Structures and Hirshfeld Surface Analysis of Coordination Compounds (Volume II))
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Graphical abstract

19 pages, 9136 KiB  
Article
Supramolecular Structure of Tris(1,10-phenanthroline)zinc(II)-Cation and N,N′,N″-tris(carboxymethyl)-1,3,5-benzenetricarboxamide-Anion: Synthesis, Crystal Structure, Vibrational Spectra, and Theoretical Investigations
by Niels-Patrick Pook
Crystals 2023, 13(4), 569; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst13040569 - 27 Mar 2023
Viewed by 1249
Abstract
The present work reports on the synthesis, structural, spectroscopic, and theoretical studies of a new solid state ionic compound mainly composed of tris(1,10-phenanthroline)zinc(II) cations and N,N′,N″-tris(carboxymethyl)-1,3,5-benzenetricarboxamide anions. Colorless and well-shaped crystals were obtained from an alkaline aqueous methanolic solution, and single-crystal X-ray diffraction [...] Read more.
The present work reports on the synthesis, structural, spectroscopic, and theoretical studies of a new solid state ionic compound mainly composed of tris(1,10-phenanthroline)zinc(II) cations and N,N′,N″-tris(carboxymethyl)-1,3,5-benzenetricarboxamide anions. Colorless and well-shaped crystals were obtained from an alkaline aqueous methanolic solution, and single-crystal X-ray diffraction revealed a distinct supramolecular network. Powder diffraction techniques and Rietveld analysis confirmed the phase purity of the crystalline probes. The compound crystallizes in the orthorhombic space group Pbca with a cell volume of 9517.0 Å3. The complex cations [Zn(phen)3]2+ are interconnected via π–π-interactions and form a cationic layer network with holes. The organic counterion, as a dianion, forms dimeric units through π–π-interactions and hydrogen bonds, which also form an anionic layer network with honeycomb-like holes through cooperative classical hydrogen bonds of the O∙∙∙H–O and O∙∙∙H–N type with attractive secondary electrostatic interactions. Using the holes, the resulting supramolecular framework can be described as an interpenetrated network of separate anionic and cationic layers linked by further weaker non-covalent interactions such as C–H∙∙∙π and lone-pair∙∙∙π interactions. DFT calculations confirmed the experimentally observed spectroscopic (IR and Raman) findings. For a deeper insight into the structural arrangement in the crystal, the different Hirshfeld surfaces of the cation and anion, the pairwise interaction energies as well as the energy framework were calculated, supporting the dominance of attractive and repulsive electrostatic forces between the ions. Full article
(This article belongs to the Special Issue Synthesis, Crystal Structures and Hirshfeld Surface Analysis of Coordination Compounds (Volume II))
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20 pages, 7067 KiB  
Article
New Low-Dimensional Organic–Inorganic Lead Halide Hybrid Systems Directed by Imidazo[1,5-a]pyridinium-Based Cation or Imines: Synthesis, Structures, Non-Covalent Interactions and Optical Properties
by Olga Yu. Vassilyeva, Elena A. Buvaylo, Oksana V. Nesterova, Alexandre N. Sobolev and Dmytro S. Nesterov
Crystals 2023, 13(2), 307; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst13020307 - 13 Feb 2023
Viewed by 1250
Abstract
The organic–inorganic lead halide hybrids comprising semiconducting perovskite components and organic modules have proven to be promising candidates for optoelectronic applications. The modulation of the inorganic components as optical centres by diverse organic cationic templates is under intense investigation. Herein, we successfully prepared [...] Read more.
The organic–inorganic lead halide hybrids comprising semiconducting perovskite components and organic modules have proven to be promising candidates for optoelectronic applications. The modulation of the inorganic components as optical centres by diverse organic cationic templates is under intense investigation. Herein, we successfully prepared new one-dimensional lead halide hybrid perovskites [L1]2n[Pb2Cl6]n∞·nH2O (1) and [PbBr2(L2)]n∞·0.5nH2O (2), and the dimeric complex [PbBr2(L3)]2 (3) in water media. In 1, 2-(2-hydroxyethyl)-2H-imidazo[1,5-a]pyridinium cation [L1]+ resulted from the oxidative condensation–cyclization between formaldehyde, ethanolamine and 2-pyridinecarbaldehyde (2-PCA); the polydentate Schiff base ligands L2 and L3 formed in the in situ condensation of 2-PCA and ethanolamine or ethylenediamine, respectively. The lead chloride hybrid 1 contains the previously unreported type of a [Pb2Cl6]∞ double chain constructed from three-edge- and five-edge-sharing PbCl6 octahedra, and cations forming π-bonded stacks aligned along the inorganic wires. In the crystal of 2, pairs of the double-side organically decorated [PbBr2(L2)]∞ chains built of corner-sharing PbBr3N2O octahedra arrange hydrophilic channels to host water molecules. In the solid state, the identically stacked dimers of 3 form columns parallel to the ab plane with the Pb2Br4 moieties in the column being strictly coplanar. Hirshfeld surface analysis was used to rationalize the packing patterns through hydrogen bonds of O−H···O/Cl and C−H···O/Cl types with the involvement of OH groups of [L1]+, L2 and water molecules in 1 and 2, as well as C–H∙∙∙Br hydrogen bonding in 2 and 3. The QTAIM analysis of non-covalent interactions in 1–3 was performed. According to the analysis of the solid-state UV–visible reflectance spectra by a Tauc plot, the optical band gap values of 1, 2 and 3 as direct gap semiconductors were estimated to be 3.36, 3.13 and 2.96 eV, respectively. Full article
(This article belongs to the Special Issue Synthesis, Crystal Structures and Hirshfeld Surface Analysis of Coordination Compounds (Volume II))
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14 pages, 3122 KiB  
Article
Unprecedented Coordination Compounds with 4,4′-Diaminodiphenylethane as a Supramolecular Agent and Ditopic Ligand: Synthesis, Crystal Structures and Hirshfeld Surface Analysis
by Nicoleta Craciun, Diana Chisca, Elena Melnic and Marina S. Fonari
Crystals 2023, 13(2), 289; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst13020289 - 08 Feb 2023
Cited by 2 | Viewed by 1153
Abstract
In this pioneering research, mononuclear coordination complexes and coordination polymers were obtained using the conformationally flexible ditopic ligand 4,4′-diaminodiphenylethane and different metal salts (nitrates, sulfates, tetrafluoroborates and perchlorates). Seven new products, including the mononuclear complexes [Cd(2,2′-bpy)3](ClO4)2](dadpe)(4,4′-bpy) ( [...] Read more.
In this pioneering research, mononuclear coordination complexes and coordination polymers were obtained using the conformationally flexible ditopic ligand 4,4′-diaminodiphenylethane and different metal salts (nitrates, sulfates, tetrafluoroborates and perchlorates). Seven new products, including the mononuclear complexes [Cd(2,2′-bpy)3](ClO4)2](dadpe)(4,4′-bpy) (1), [Ni(dadpe)2(H2O)4](SO4).H2O (2), one-dimensional coordination polymers {[Zn(NO3)(dadpe)(dmf)2](NO3)}n (3), {[Cd(2,2′-bpy)2(dadpe)](ClO4)2}n (4), and two-dimensional coordination polymers, {[Cd(4,4′-bpy)2(H2O)2](ClO4)2(dadpe)(EtOH)2}n (5), {[Co(4,4′-bpy)2(H2O)2](BF4)2(dadpe)(EtOH)2}n (6) and {[Cd(adi)(dadpe)](H2adi)}n (7), (dadpe=4,4′-diaminodiphenylethane, 2,2′-bpy=2,2′-bipyridine, 4,4′-bpy=4,4′-bipyridine, H2adi=adipic acid) were produced. The synthesized compounds were characterized by FTIR and single-crystal X-ray diffraction analyses. The dadpe was recorded as a neutral guest in the crystals of mononuclear complex 1 and in coordination polymers 5 and 6. In compound 2, two dadpe ligands coordinate in a monodentate mode and occupy two trans-positions in the [Ni(H2O)4(dadpe)2]2+ octahedral complex cation. Coordination polymers 3 and 4 represent single chains originating from dadpe as a bidentate linker in both. The H-donor’s possibilities of amino groups were utilized in the interconnection of coordination chains into H-bonded networks via NH(NH2)···O hydrogen bonds. The isostructural coordination polymers 5 and 6 comprise similar cationic square grids [M(4,4′-bpy)2(H2O)2]2+ [M=Cd (5), M=Co (6)], with sql topology balanced by the charge-compensated anions, while dadpe and EtOH as neutral guests are situated in the interlayer space. The neutral 2D coordination network in 7 with the sql topology originates from both adi and dadpe linkers as bidentate-bridging ligands, and the neutral H2adi is entrapped as a guest in crystal lattice. The impact of different types of intermolecular interactions was evaluated by Hirshfeld surface analysis. Full article
(This article belongs to the Special Issue Synthesis, Crystal Structures and Hirshfeld Surface Analysis of Coordination Compounds (Volume II))
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18 pages, 7870 KiB  
Article
Supramolecular Assemblies in Pyridine- and Pyrazole-Based Coordination Compounds of Co(II) and Ni(II): Characterization, Hirshfeld Analysis and Theoretical Studies
by Trishnajyoti Baishya, Rosa M. Gomila, Miquel Barceló-Oliver, Diego M. Gil, Manjit K. Bhattacharyya and Antonio Frontera
Crystals 2023, 13(2), 203; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst13020203 - 23 Jan 2023
Cited by 2 | Viewed by 1464
Abstract
Two new Ni(II) and Co(II) coordination compounds, viz., [Ni(H2O)5(DMAP)](IPhth)·2H2O (1) and [Co(Hdmpz)4(H2O)2]Cl2 (2) (where DMAP = 4-dimethylaminopyridine, IPhth = Isophthalate, Hdmpz = 3,5-dimethylpyrazole),were synthesized and characterized [...] Read more.
Two new Ni(II) and Co(II) coordination compounds, viz., [Ni(H2O)5(DMAP)](IPhth)·2H2O (1) and [Co(Hdmpz)4(H2O)2]Cl2 (2) (where DMAP = 4-dimethylaminopyridine, IPhth = Isophthalate, Hdmpz = 3,5-dimethylpyrazole),were synthesized and characterized using elemental analysis, TGA, spectroscopic (FTIR and electronic) and single-crystal X-ray diffraction techniques. Compound 1 crystallizes as a co-crystal hydrate of Ni(II), whereas compound 2 is a mononuclear compound of Co(II). The crystal structure analysis of compound 1 reveals the presence of various non-covalent interactions such as anion–π, π–π, C–H∙∙∙π, C–H∙∙∙C, etc., which stabilize the layered assembly of the compound. In compound 2, enclathration of counter chloride ions within the supramolecular trimeric host cavity plays a crucial role in the stabilization of the compound. The non-covalent interactions observed in the crystal structures were further studied theoretically, focusing on the cooperative π-stacking interactions between the DMAP and IPhth counter-ions in 1. To identify the non-covalent interactions of the compounds, Hirshfeld surfaces and their associated two-dimensional fingerprint regions were analyzed. Theoretical calculations confirm that H-bonding interactions combined with the π-stacking contacts are crucial synthons for the solid-state stability of compound 1. Full article
(This article belongs to the Special Issue Synthesis, Crystal Structures and Hirshfeld Surface Analysis of Coordination Compounds (Volume II))
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12 pages, 3936 KiB  
Article
Crystal Structure, Hirshfeld Analysis, and DFT Calculations of Three Trinuclear Cu(II) Polymorphs
by Kelly L. Rue, Logesh Mathivathanan, Gellert Mezei, Alexander M. Mebel and Raphael G. Raptis
Crystals 2022, 12(11), 1611; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst12111611 - 11 Nov 2022
Viewed by 1331
Abstract
The crystal structure of the ferromagnetically-coupled CuII3−pyrazolato complex, (Bu4N)2[Cu3(μ3-Cl)2(μ-4-NO2-pz)3Cl3] (1a, pz = pyrazolato anion), was originally determined in the triclinic P-1 [...] Read more.
The crystal structure of the ferromagnetically-coupled CuII3−pyrazolato complex, (Bu4N)2[Cu3(μ3-Cl)2(μ-4-NO2-pz)3Cl3] (1a, pz = pyrazolato anion), was originally determined in the triclinic P-1 space group. By varying the recrystallization solvent and temperature, two additional true polymorphs were crystallized in the monoclinic P21/n (1b) and orthorhombic Pbca (1c) space groups. Comparison of the metric parameters of the three polymorphs revealed only minor variations in their bond lengths and angles but clearly distinguishable packing patterns. The DFT calculations showed that, in vacuum, 1a had the lowest energetic minimum (also the densest of three polymorphs), whereas 1b and 1c lay at 6.9 kcal/mol and 7.8 kcal/mol higher energies. The existence of isolable 1b and 1c is, therefore, attributed to the intermolecular interactions analyzed by the Hirshfeld methods. Full article
(This article belongs to the Special Issue Synthesis, Crystal Structures and Hirshfeld Surface Analysis of Coordination Compounds (Volume II))
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17 pages, 4414 KiB  
Article
Novel Organotin(IV) Complexes of 2-[4-Hydroxy-3-((2-hydroxyethylimino)methyl)phenylazo]benzoic Acid: Synthesis, Structure, Noncovalent Interactions and In Vitro Antibacterial Activity
by Pratima Debnath, Paresh Debnath, Manojit Roy, Lesław Sieroń, Waldemar Maniukiewicz, Tamanna Aktar, Debasish Maiti, Alexander S. Novikov and Tarun Kumar Misra
Crystals 2022, 12(11), 1582; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst12111582 - 07 Nov 2022
Cited by 10 | Viewed by 1415
Abstract
Three new organotin(IV) complexes, [Me3Sn(H2L)]2 (1), Bu3Sn(H2L) (2), and [(Bu2Sn(H2L))2O]2 (3) were synthesized by the reaction of 2-[4-hydroxy-3-((2-hydroxyethylimino)methyl)phenylazo]benzoic acid (H [...] Read more.
Three new organotin(IV) complexes, [Me3Sn(H2L)]2 (1), Bu3Sn(H2L) (2), and [(Bu2Sn(H2L))2O]2 (3) were synthesized by the reaction of 2-[4-hydroxy-3-((2-hydroxyethylimino)methyl)phenylazo]benzoic acid (H3L) with appropriate alkyltin(IV) precursors. The complexes were characterized by elemental analysis, IR, and multinuclear (1H, 13C and 119Sn) NMR spectroscopy. Further, the complex 1 was analyzed by single-crystal X-ray analysis. It displays a 24-membered cyclic dimeric Me3SnIV(H2L) unit where the ligand act as a bridging framework using its carboxylate-O and phenoxy-O atoms. The Sn(IV) adopts distorted trigonal-bipyramidal geometry. In the solution state, the structures were determined by 119Sn-NMR spectroscopy, and the complexes 1 and 2 have distorted tetrahedral geometry, whereas complex 3 shows distorted trigonal-bipyramidal geometry around the tin centres. The Hirshfeld surface analysis and DFT calculations, together with a topological analysis of the electron density distribution in the crystal structure of complex 1, indicate that its molecular packing determined by various noncovalent interactions, including stacking and hydrogen bonding. The antibacterial studies of the ligand and the complexes (1–3) against gram-negative bacteria viz. Klebsiella pneumoniae (A),Vibrio cholerae (M) and Shigella boydii (Q) and gram-positive bacteria viz.Staphylococcus aureus (J), Streptococcus pneumonia (K) are promising and the compounds can be treated as potential common antibacterial materials. Full article
(This article belongs to the Special Issue Synthesis, Crystal Structures and Hirshfeld Surface Analysis of Coordination Compounds (Volume II))
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10 pages, 1354 KiB  
Article
Magnesium Coordination Chemistry: A Case Study of Magnesium Carboxylate Complexes with Hexamethylenetetramine
by Tomasz Sierański, Agata Trzęsowska-Kruszyńska, Marcin Świątkowski, Marta Bogdan and Paulina Sobczak
Crystals 2022, 12(10), 1434; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst12101434 - 11 Oct 2022
Cited by 1 | Viewed by 2251
Abstract
Three magnesium coordination compounds were obtained to explore the influence of carboxylate anions on the pattern of the formed hydrogen bonds. For their synthesis, various salts of magnesium carboxylic acid (formate, acetate, and propionate) were utilized. As an N-donor ligand, hexamethylenetetramine was [...] Read more.
Three magnesium coordination compounds were obtained to explore the influence of carboxylate anions on the pattern of the formed hydrogen bonds. For their synthesis, various salts of magnesium carboxylic acid (formate, acetate, and propionate) were utilized. As an N-donor ligand, hexamethylenetetramine was employed. The supramolecular structures of the obtained compounds were determined and evaluated in Hirshfeld analysis. The length of the carbon chain of the used carboxylate anions has been proven to have a considerable impact on the self-organization of the supramolecular system by altering the three-dimensional net of the created hydrogen bonds. IR spectroscopy was used to characterize the obtained compounds, revealing significant differences between distinct systems. The thermal analysis of the investigated compounds also shows noticeable differences, demonstrating better stability of the systems containing formate anions. Full article
(This article belongs to the Special Issue Synthesis, Crystal Structures and Hirshfeld Surface Analysis of Coordination Compounds (Volume II))
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24 pages, 4940 KiB  
Article
Bis-Citrullinato Copper(II) Complex: Synthesis, Crystal Structure, and Non-Covalent Interactions
by Diego Ramírez-Contreras, Amalia García-García, Brenda L. Sánchez-Gaytán, Laura E. Serrano-de la Rosa, Francisco J. Melendez, Duane Choquesillo-Lazarte, Antonio Rodríguez-Diéguez, María Eugenia Castro and Enrique González-Vergara
Crystals 2022, 12(10), 1386; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst12101386 - 29 Sep 2022
Cited by 3 | Viewed by 1616
Abstract
Citrulline (C6H13N3O3) is a non-protein amino acid found in watermelon. In physiological conditions, it is almost entirely present as a zwitterion, so its carboxylic and amine groups can act as Lewis donors, chelating metallic cations. [...] Read more.
Citrulline (C6H13N3O3) is a non-protein amino acid found in watermelon. In physiological conditions, it is almost entirely present as a zwitterion, so its carboxylic and amine groups can act as Lewis donors, chelating metallic cations. In addition, Citrulline possesses a terminal ureide group of the aliphatic chain, which appears to be non-innocent. Although Citrulline is similar to other classical amino acids, only one coordination complex has been reported in the Cambridge Crystallographic Database. As part of our search for Casiopeina® analogs, we synthesized and characterized the copper bis-citrullinato complex, [Cu(Citr)2]n. The compound was described using UV-Vis, Infrared, and Raman spectroscopy, together with single-crystal X-ray diffraction. Computational tools were also used. The optimized structure, MEP map, IR and Raman spectra, and 1H and 13C chemical shifts were obtained with functional mPW1PW91 using 6-31G(d) basis set for N, O, C, and H atoms, and LANL2DZ basis set and ECP=LANL2DZ for the Cu atom. TD-mPW1PW91 calculations generated the UV-Vis spectrum. Finally, AIM and Hirshfeld surface analysis were used to examine non-covalent interactions. Previous investigations suggest Casiopeina®-like complexes can interact with DNA/RNA, creating potential anticancer chemicals. The [Cu(Citr)2]n complex’s polymeric nature and insolubility make it difficult for such purposes. However, the facile synthesis of D-Citrulline could be a novel way to find new applications for this interesting amino acid. Full article
(This article belongs to the Special Issue Synthesis, Crystal Structures and Hirshfeld Surface Analysis of Coordination Compounds (Volume II))
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14 pages, 5184 KiB  
Article
Synthesis of Two Novel Copper (II) Complexes as Potential Inhibitors of HIV-1 Protease Enzyme: Experimental and Theoretical Investigations
by Meriem Hamlaoui, Ikram Hamlaoui, Maamar Damous, Youghourta Belhocine, Najoua Sbei, Fatima Adam Mohamed Ali, Mashael A. Alghamdi, Sarra Talab, Seyfeddine Rahali and Hocine Merazig
Crystals 2022, 12(8), 1066; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst12081066 - 30 Jul 2022
Cited by 2 | Viewed by 1479
Abstract
In this study, we report the synthesis of two new copper complexes: [Cu(C11H7O2)(SCN)(C10H8N2)], denoted as (C-1), and [Cu(C11H7O2) (C12H8N2) [...] Read more.
In this study, we report the synthesis of two new copper complexes: [Cu(C11H7O2)(SCN)(C10H8N2)], denoted as (C-1), and [Cu(C11H7O2) (C12H8N2) Cl]·H2O, denoted as (C-2). They are based on 2,2′-bipyridine or 1,10-phenanthroline and 2-hydroxy-1-naphtaldehyde ligands. The obtained complexes were characterized by FT-IR, UV-visible spectroscopy, and single-crystal X-ray diffraction analysis. Molecular docking was employed to predict the binding mode involved in the interaction between the two synthetic copper (II) complexes and HIV-1 protease enzyme. The X-ray structural analysis revealed that the crystal structures of both complexes are mainly stabilized by several intra- and intermolecular hydrogen bonds. The fingerprint plots associated with the Hirshfeld surfaces of both complexes clearly show that H···H interactions provide the largest contributions. According to the docking results, the synthesized complexes exhibit promising features which enable them to be bound to the HIV-protease enzyme. Full article
(This article belongs to the Special Issue Synthesis, Crystal Structures and Hirshfeld Surface Analysis of Coordination Compounds (Volume II))
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17 pages, 6464 KiB  
Article
Synthesis, Characterization, Hirshfeld Surface Analysis, Crystal Structure and Molecular Modeling Studies of 1-(4-(Methoxy(phenyl)methyl)-2-methylphenoxy)butan-2-one Derivative as a Novel α-Glucosidase Inhibitor
by Chandra Shivanna, Shashank M. Patil, C. Mallikarjunaswamy, Ramith Ramu, Prabhuswamy Akhileshwari, Latha Rani Nagaraju, Mandayam A. Sridhar, Shaukath Ara Khanum, V. Lakshmi Ranganatha, Ekaterina Silina, Victor Stupin and Raghu Ram Achar
Crystals 2022, 12(7), 960; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst12070960 - 09 Jul 2022
Cited by 18 | Viewed by 2761
Abstract
The crystal compound was synthesized and characterized using conventional analytical techniques. The compound C19H21O3 crystallizes in a monoclinic crystal system with the space group P21/c. The crystal structure is stabilized by C-H…O interactions. The structure is further [...] Read more.
The crystal compound was synthesized and characterized using conventional analytical techniques. The compound C19H21O3 crystallizes in a monoclinic crystal system with the space group P21/c. The crystal structure is stabilized by C-H…O interactions. The structure is further reinforced by π-π interactions. During in vitro inhibition of α-glucosidase, the crystal compound exhibited a significant inhibition of the enzyme (IC50: 10.30 ± 0.25 µg/mL) in comparison with the control, acarbose (IC50: 12.00 ± 0.10 µg/mL). Molecular docking studies were carried out for the crystal compound with the α-glucosidase protein model, which demonstrated that the crystal molecule has a good binding affinity (−10.8 kcal/mol) compared with that of acarbose (−8.2 kcal/mol). The molecular dynamics simulations and binding free energy calculations depicted the stability of the crystal molecule throughout the simulation period (100 ns). Further, a Hirshfeld analysis was carried out in order to understand the packing pattern and intermolecular interactions. The energy difference between the frontier molecular orbitals (FMO) was 4.95 eV. Full article
(This article belongs to the Special Issue Synthesis, Crystal Structures and Hirshfeld Surface Analysis of Coordination Compounds (Volume II))
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14 pages, 5349 KiB  
Article
Surface and Void Space Analysis of the Crystal Structures of Two Lithium Bis(pentafluoroethanesulfonyl)imide Salts
by Anne Collart, Matthias Zeller and Patrick C. Hillesheim
Crystals 2022, 12(5), 701; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst12050701 - 15 May 2022
Viewed by 2251
Abstract
Analysis of two crystal structures of lithium bis(pentafluoroethanesulfonyl)imide is presented. Two orientations of the anion, that is a cis and trans orientation, are observed. Both structures exhibit unique interactions leading to the formation of discrete fluorous domains in the solid-state. A notable difference [...] Read more.
Analysis of two crystal structures of lithium bis(pentafluoroethanesulfonyl)imide is presented. Two orientations of the anion, that is a cis and trans orientation, are observed. Both structures exhibit unique interactions leading to the formation of discrete fluorous domains in the solid-state. A notable difference in the F···F interactions is seen when contrasting the two orientations wherein the trans geometry has a higher percentage of fluorine interactions than the cis orientation. The inclusion of water molecules in one of the structures also leads to the formation of a polar domain formed through a series of cyclical hydrogen bonding rings. The two structures allow for a detailed examination of the bond distances and angles involved in the formation of the two structures. Analysis of the void space in the two structures leads to the observation that the trans conformation exhibits notably higher void space as compared with the cis orientation. Hirshfeld surface analysis is used to help rationalize the interactions leading to unique changes in geometries and structure. Full article
(This article belongs to the Special Issue Synthesis, Crystal Structures and Hirshfeld Surface Analysis of Coordination Compounds (Volume II))
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