Special Issue "Non-covalent Interactions in Coordination and Organometallic Chemistry"

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

Deadline for manuscript submissions: closed (1 April 2021).

Special Issue Editor

Dr. Alexander S. Novikov
E-Mail Website
Guest Editor
Institute of Chemistry, Saint Petersburg State University, 198504 St Petersburg, Russia
Interests: quantum and computational chemistry; computer modeling; non-covalent interactions; reaction mechanisms; catalysis; coordination and organometallic chemistry; supramolecular chemistry
Special Issues and Collections in MDPI journals

Special Issue Information

Dear Colleagues,

Non-covalent interactions in coordination and organometallic compounds (hydrogen, halogen, chalcogen, pnictogen, tetrel, and semi-coordination bonds; agosic and anagosic interactions; stacking, anion-/cation-π interactions; metallophilic interactions, etc.) are topical in modern chemistry, materials science, crystal engineering, and related fields of knowledge. Both experimental and theoretical methods are widely used for the investigation of the nature and various properties of such weak contacts in gas, liquid, and solid states. Non-covalent interactions could be the driving force to design smart materials with valuable redox, electronic, mechanical, magnetic, and optical properties, promising for the manufacture of LEDs, photovoltaic cells of solar power plants, porous structures, sensors, battery cells, and liquid crystals.

Researchers in various fields of chemistry and other disciplines (physics, crystallography, computer science, etc.) are welcome to submit their work on this topic to our Special Issue “Non-Covalent Interactions in Coordination and Organometallic Chemistry”.

This Special Issue will highlight and overview modern trends and bring various types of non-covalent interactions in coordination and organometallic compounds to the attention of the scientific community.

All types of papers (reviews, mini-reviews, full papers, communications, and technical notes, highlights) are welcome for consideration.

Dr. Alexander S. Novikov
Guest Editor

Manuscript Submission Information

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Keywords

  • Non-covalent interactions
  • Crystal engineering
  • Organometallic compounds
  • Coordination compounds
  • Crystalline materials
  • Supramolecular systems

Published Papers (6 papers)

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Editorial

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Editorial
Non-Covalent Interactions in Coordination and Organometallic Chemistry
Crystals 2020, 10(6), 537; https://doi.org/10.3390/cryst10060537 - 23 Jun 2020
Cited by 1 | Viewed by 865
Abstract
The problem of non-covalent interactions in coordination and organometallic compounds is a hot topic in modern chemistry, material science, crystal engineering and related fields of knowledge. Researchers in various fields of chemistry and other disciplines (physics, crystallography, computer science, etc.) are welcome to [...] Read more.
The problem of non-covalent interactions in coordination and organometallic compounds is a hot topic in modern chemistry, material science, crystal engineering and related fields of knowledge. Researchers in various fields of chemistry and other disciplines (physics, crystallography, computer science, etc.) are welcome to submit their works on this topic for our Special Issue “Non-Covalent Interactions in Coordination and Organometallic Chemistry”. The aim of this Special Issue is to highlight and overview modern trends and draw the attention of the scientific community to various types of non-covalent interactions in coordination and organometallic compounds. In this editorial, I would like to briefly highlight the main successes of our research group in the field of the fundamental study of non-covalent interactions in coordination and organometallic compounds over the past 5 years. Full article

Research

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Article
A Novel Fishbone-Like Lead(II) Supramolecular Polymer: Synthesis, Characterization, and Application for Producing Nano Metal Oxide
Crystals 2021, 11(4), 335; https://doi.org/10.3390/cryst11040335 - 26 Mar 2021
Viewed by 423
Abstract
The nanorods of [Pb(L)Br2]n (1) (L = 1,2-bis (pyridin-3-ylmethylene)hydrazine) underwent ultrasound irradiation and were synthesized as a novel three-dimensional fishbone-like Pb(II)–organic coordination supramolecular compound. The morphology and nanostructure of the synthesized compound were determined through SEM, FTIR, elemental [...] Read more.
The nanorods of [Pb(L)Br2]n (1) (L = 1,2-bis (pyridin-3-ylmethylene)hydrazine) underwent ultrasound irradiation and were synthesized as a novel three-dimensional fishbone-like Pb(II)–organic coordination supramolecular compound. The morphology and nanostructure of the synthesized compound were determined through SEM, FTIR, elemental analyses, and XRD. Compound 1 was structurally characterized by single-crystal X-ray diffraction and revealed six-coordinated Pb (II) ions bonded to two N atoms from two L ligands and four bromine anions, forming a one-dimensional fishbone-like coordination polymer, which extended into a 3D supramolecular structure through weak intermolecular interactions. The bulk thermal stability of compound 1 was examined using thermogravimetric analysis (TGA). Moreover, PbO nanoparticles with sizes of 40–80 nm were obtained through the thermolysis of 1 at 180 °C using oleic acid as a surfactant. Full article
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Article
Ultrasound-Assisted Synthesis and Crystal Structure of Novel 2D Cd (II) Metal–Organic Coordination Polymer with Nitrite End Stop Ligand as a Precursor for Preparation of CdO Nanoparticles
Crystals 2021, 11(2), 197; https://doi.org/10.3390/cryst11020197 - 17 Feb 2021
Cited by 2 | Viewed by 770
Abstract
In the present research, a sonochemical approach was applied to prepare new cadmium(II) coordination 2D polymer, [Cd(L)(NO2)2]n (L = 1,2-bis(1-(pyridin-3-yl)ethylidene)hydrazine) and structurally characterized with various spectroscopic techniques including XRD, elemental analysis, SEM, and IR spectroscopy. The coordination number [...] Read more.
In the present research, a sonochemical approach was applied to prepare new cadmium(II) coordination 2D polymer, [Cd(L)(NO2)2]n (L = 1,2-bis(1-(pyridin-3-yl)ethylidene)hydrazine) and structurally characterized with various spectroscopic techniques including XRD, elemental analysis, SEM, and IR spectroscopy. The coordination number of cadmium (II) ions is seven (CdN2O5) by two nitrogen atoms from two organic Schiff base ligand and five oxygen of nitrite anions. The 2D sheet structures ended by nitrite anions and the nitrite anion displayed the end-stop role. The comprehensive system showed a three-dimensional structure with several weak interactions. The high-intensity ultrasound is regarded as an easy, environmentally-friendly, and flexible synthetic instrument for the compounds of coordination. CdO NPs was obtained by thermolysing 1 at 180 °C with oleic acid (as a surfactant). Further, the size and morphology of the produced CdO nanoparticles were investigated through SEM. Full article
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Article
Dinuclear Silver(I) Nitrate Complexes with Bridging Bisphosphinomethanes: Argentophilicity and Luminescence
Crystals 2020, 10(10), 881; https://doi.org/10.3390/cryst10100881 - 29 Sep 2020
Viewed by 586
Abstract
Two silver nitrate complexes with bisphosphines were obtained and characterized: [Ag(dcypm)]2(NO3)2 (1; dcypm = bis(dicyclohexylphosphino)methane) and [Ag(dppm)]2(Me2PzH)n(NO3)2 (n = 1, 2a; n = 2, [...] Read more.
Two silver nitrate complexes with bisphosphines were obtained and characterized: [Ag(dcypm)]2(NO3)2 (1; dcypm = bis(dicyclohexylphosphino)methane) and [Ag(dppm)]2(Me2PzH)n(NO3)2 (n = 1, 2a; n = 2, 2b; dppm = bis(diphenylphosphino)methane, Me2PzH = 3,5-dimethylpyrazole). The steric repulsions of bulky cyclohexyl substituents prevent additional ligand coordination to the silver atoms in 1. Compounds obtained feature the bimetallic eight-member cyclic core [AgPCP]2. The intramolecular argenthophilic interaction (d(Ag···Ag) = 2.981 Å) was observed in complex 1. In contrast, the coordination of pyrazole led to the elongation of Ag···Ag distance to 3.218(1) Å in 2a and 3.520 Å in 2b. Complexes 1 and 2a possess phosphorescence both in the solution and solid state. Time-dependent density-functional theory (TD-DFT) calculations demonstrate the origin of their different emission profile. In the case of 1, upon excitation, the electron leaves the Ag–P bonding orbital and locates on the intramolecular Ag···Ag bond (metal-centered character). Complex 2a at room temperature exhibits a phosphorescence originating from the 3(M + LP+N)LPhCT state. At 77 K, the photoluminescence spectrum of complex 2a shows two bands of two different characters: 3(M + LP+N)LPhCT and 3LCPh transitions. The contribution of Ag atoms to the excited state in both complexes 2a and 2b decreased relative to 1 in agreement with the structural changes caused by pyrazole coordination. Full article
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Article
Green Synthesis, SC-XRD, Non-Covalent Interactive Potential and Electronic Communication via DFT Exploration of Pyridine-Based Hydrazone
Crystals 2020, 10(9), 778; https://doi.org/10.3390/cryst10090778 - 02 Sep 2020
Cited by 4 | Viewed by 734
Abstract
Ultrasound-based synthesis at room temperature produces valuable compounds greener and safer than most other methods. This study presents the sonochemical fabrication and characterization of a pyridine-based halogenated hydrazone, (E)-2-((6-chloropyridin-2-yl)oxy)-N′-(2-hydroxybenzylidene) acetohydrazide (HBPAH). The NMR spectroscopic technique was used to determine the structure, while SC-XRD [...] Read more.
Ultrasound-based synthesis at room temperature produces valuable compounds greener and safer than most other methods. This study presents the sonochemical fabrication and characterization of a pyridine-based halogenated hydrazone, (E)-2-((6-chloropyridin-2-yl)oxy)-N′-(2-hydroxybenzylidene) acetohydrazide (HBPAH). The NMR spectroscopic technique was used to determine the structure, while SC-XRD confirmed its crystalline nature. Our structural studies revealed that strong, inter-molecular attractive forces stabilize this crystalline organic compound. Moreover, the compound was optimized at the B3LYP/6-311G(d,p) level using the Crystallographic Information File (CIF). Natural bonding orbital (NBO) and natural population analysis (NPA) were performed at the same level using optimized geometry. Time-dependent density functional theory (DFT) was performed at the B3LYP/6-311G (d,p) method to calculate the frontier molecular orbitals (FMOs) and molecular electrostatic potential (MEP). The global reactivity descriptors were determined using HOMO and LUMO energy gaps. Theoretical calculations based on the Quantum Theory of Atoms in Molecules (QT-AIM) and Hirshfeld analyses identified the non-covalent and covalent interactions of the HBPAH compound. Consequently, QT-AIM and Hirshfeld analyses agree with experimental results. Full article
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Other

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Opinion
IsoStar Program Suite for Studies of Noncovalent Interactions in Crystals of Chemical Compounds
Crystals 2021, 11(2), 162; https://doi.org/10.3390/cryst11020162 - 06 Feb 2021
Viewed by 487
Abstract
Both Cambridge Crystallographic Data Centre (CCDC) and Protein Data Bank (PDB) provide unique opportunities for finding information about the structures of chemical and biochemical compounds in the solid state. The IsoStar—a knowledge-based library of intermolecular interactions—is a very powerful tool for automatic analysis [...] Read more.
Both Cambridge Crystallographic Data Centre (CCDC) and Protein Data Bank (PDB) provide unique opportunities for finding information about the structures of chemical and biochemical compounds in the solid state. The IsoStar—a knowledge-based library of intermolecular interactions—is a very powerful tool for automatic analysis of a large amount of data from these databases. The IsoStar program suite could help chemists in understanding of probability of occurrence (frequencies) and spatial characteristics (directionalities) of noncovalent contacts (including hydrogen, halogen, and chalcogen bonds, as well as interactions involving π-systems) between pairs of chemical functional groups; this web application may also be useful for crystal engineers, crystallographers, medicinal chemists, and researchers in fields of computational chemistry and molecular modeling. Full article
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