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The Role of Interactions in Complexes, Clusters and Crystal Structures—Theoretical Analyses and Experimental Evidences

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Physical Chemistry and Chemical Physics".

Deadline for manuscript submissions: closed (30 December 2023) | Viewed by 8568

Special Issue Editor

Prof. Dr. Oleg V. Mikhailov

E-Mail Website
Guest Editor
Department of Analytical Chemistry, National Research Technological University, K. Marx Street 68, 420015 Kazan, Russia
Interests: coordination chemistry; quantum chemistry; chemistry of macrocyclic compounds; nanosciences; scientometrics
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues, 

Chemical elements form with each other an innumerable variety of the most diverse compounds, the formation of which, in turn, is associated with the presence of a wide variety of interactions—from a very strong one that occurs within the framework of the interaction between at least two nuclides and two socialized electrons and is accompanied by the formation of covalent bonds (which, when sufficiently a significant difference in the electronegativity of the atoms of the elements can transform into a quasi-ionic bond), to a very weak van der Waals (intermolecular) bond that occurs within the framework of dipole-dipole contacts. Namely these interactions, in addition to the nature of atoms, determine the physicochemical properties of the substances in which they take place; at the same time, there are very frequent cases when substances containing the same atoms in the structural unit and the same quantitative ratios between them exhibit very different physical and mechanical characteristics and reactivity. A classic example is boron nitride, which exists in at least three different modifications - layered hexagonal, dense hexagonal and cubic, differing both in their spatial structure and in the types of interactions between the boron and nitrogen atoms that make them up. With an increase in the complexity of the composition of chemical compounds, the nature of interactions between its constituent fragments becomes more complicated (both between individual atoms and between groups consisting of these same atoms). Such interactions play a special role in compounds located in the “boundary zone” between organic and inorganic substances, namely, in mono- and polynuclear coordination compounds with organic chelate and macrocyclic ligands, in particular in the so-called. clusters containing in the structural unit at least one chemical bond between atoms of metal elements. The identification of such interactions in compounds of this type is of great importance in coordination, organometallic, and supramolecular chemistry, since it allows one to vary them and, thereby, purposefully control both their synthesis and their physicochemical properties.

Taking into account all the above, this special issue is supposed to include mainly original full articles and brief communications devoted both to the development of theoretical ideas about the role of various interactions in the formation of molecular and crystalline structures, as well as the properties of various mono- and polynuclear coordination compounds, and revealing these interactions using various physicochemical methods of analysis and quantum chemical calculations. Articles that combine both of these approaches are especially welcome. Review articles may also be submitted for publication in this special issue.

Prof. Dr. Oleg Mikhailov
Guest Editor

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. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. 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

  • complex
  • cluster
  • macrocyclic compound
  • crystal structure
  • molecular structure
  • quantum-chemical modeling

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Published Papers (5 papers)

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Editorial

Jump to: Research

7 pages, 223 KiB  
Editorial
Thematic Foreword from the Guest Editor to the Special Issue Entitled “The Role of Interactions in Complexes, Clusters and Crystal Structures—Theoretical Analyses and Experimental Evidences”
by Oleg V. Mikhailov
Int. J. Mol. Sci. 2023, 24(7), 6680; https://doi.org/10.3390/ijms24076680 - 3 Apr 2023
Viewed by 963
Abstract
The world around us consists of a huge number and a wide variety of substances—both individual chemical compounds and their compositions (mixtures) [...] Full article
(This article belongs to the Special Issue The Role of Interactions in Complexes, Clusters and Crystal Structures—Theoretical Analyses and Experimental Evidences)

Research

Jump to: Editorial

17 pages, 826 KiB  
Article
Growing Crystals for X-ray Free-Electron Laser Structural Studies of Biomolecules and Their Complexes
by Christo N. Nanev, Emmanuel Saridakis and Naomi E. Chayen
Int. J. Mol. Sci. 2023, 24(22), 16336; https://doi.org/10.3390/ijms242216336 - 15 Nov 2023
Viewed by 1115
Abstract
Currently, X-ray crystallography, which typically uses synchrotron sources, remains the dominant method for structural determination of proteins and other biomolecules. However, small protein crystals do not provide sufficiently high-resolution diffraction patterns and suffer radiation damage; therefore, conventional X-ray crystallography needs larger protein crystals. [...] Read more.
Currently, X-ray crystallography, which typically uses synchrotron sources, remains the dominant method for structural determination of proteins and other biomolecules. However, small protein crystals do not provide sufficiently high-resolution diffraction patterns and suffer radiation damage; therefore, conventional X-ray crystallography needs larger protein crystals. The burgeoning method of serial crystallography using X-ray free-electron lasers (XFELs) avoids these challenges: it affords excellent structural data from weakly diffracting objects, including tiny crystals. An XFEL is implemented by irradiating microjets of suspensions of microcrystals with very intense X-ray beams. However, while the method for creating microcrystalline microjets is well established, little attention is given to the growth of high-quality nano/microcrystals suitable for XFEL experiments. In this study, in order to assist the growth of such crystals, we calculate the mean crystal size and the time needed to grow crystals to the desired size in batch crystallization (the predominant method for preparing the required microcrystalline slurries); this time is reckoned theoretically both for microcrystals and for crystals larger than the upper limit of the Gibbs–Thomson effect. The impact of the omnipresent impurities on the growth of microcrystals is also considered quantitatively. Experiments, performed with the model protein lysozyme, support the theoretical predictions. Full article
(This article belongs to the Special Issue The Role of Interactions in Complexes, Clusters and Crystal Structures—Theoretical Analyses and Experimental Evidences)
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22 pages, 4725 KiB  
Article
Dynamics of the Ligand Excited States Relaxation in Novel β-Diketonates of Non-Luminescent Trivalent Metal Ions
by Trofim Polikovskiy, Vladislav Korshunov, Victoria Gontcharenko, Mikhail Kiskin, Yuriy Belousov, Claudio Pettinari and Ilya Taydakov
Int. J. Mol. Sci. 2023, 24(9), 8131; https://doi.org/10.3390/ijms24098131 - 1 May 2023
Cited by 3 | Viewed by 2760
Abstract
Complexes emitting in the blue spectral region are attractive materials for developing white-colored light sources. Here, we report the luminescence properties of novel coordination compounds based on the trivalent group 3, 13 metals, and the 1-phenyl-3-methyl-4-cyclohexylcarbonyl-pyrazol-5-onate (QCH) ligand. [M(QCH) [...] Read more.
Complexes emitting in the blue spectral region are attractive materials for developing white-colored light sources. Here, we report the luminescence properties of novel coordination compounds based on the trivalent group 3, 13 metals, and the 1-phenyl-3-methyl-4-cyclohexylcarbonyl-pyrazol-5-onate (QCH) ligand. [M(QCH)3] (M = Al, Ga, and In), [M(QCH)3(H2O)] (M = Sc, Gd, and Lu), [Lu(QCH)3(DMSO)], and [La(QCH)3(H2O)(EtOH)] complexes were synthesized and structurally characterized by a single-crystal X-ray diffraction study. It has been found that the luminescence quantum yields of the ligand increase by one order of magnitude upon metal coordination. A significant correspondence between the energies of the ligand’s excited states and the luminescence quantum yields to the metal ion’s atomic numbers was found using molecular spectroscopy techniques. The replacement of the central ion with the heavier one leads to a monotonic increase in singlet state energy, while the energy of the triplet state is similar for all the complexes. Time-resolved measurements allowed us to estimate the intersystem crossing (ISC) rate constants. It was shown that replacing the Al3+ ion with the heavier diamagnetic Ga3+ and In3+ ions decreased the ISC rate, while the replacement with the paramagnetic Gd3+ ion increased the ISC rate, which resulted in a remarkably bright and room-temperature phosphorescence of [Gd(QCH)3(H2O)]. Full article
(This article belongs to the Special Issue The Role of Interactions in Complexes, Clusters and Crystal Structures—Theoretical Analyses and Experimental Evidences)
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12 pages, 4784 KiB  
Article
Copper- and Silver-Containing Heterometallic Iodobismuthates: Features of Thermochromic Behavior
by Irina A. Shentseva, Andrey N. Usoltsev, Nikita A. Korobeynikov, Taisiya S. Sukhikh, Vladimir R. Shayapov, Maxim N. Sokolov and Sergey A. Adonin
Int. J. Mol. Sci. 2023, 24(8), 7234; https://doi.org/10.3390/ijms24087234 - 13 Apr 2023
Cited by 5 | Viewed by 1524
Abstract
Nine heterometallic iodobismuthates with the general formula Cat2{[Bi2M2I10}] (M = Cu(I), Ag(I), Cat = organic cation) were synthesized. According to X-ray diffraction data, their crystal structures consisted of {Bi2I10} units interconnected [...] Read more.
Nine heterometallic iodobismuthates with the general formula Cat2{[Bi2M2I10}] (M = Cu(I), Ag(I), Cat = organic cation) were synthesized. According to X-ray diffraction data, their crystal structures consisted of {Bi2I10} units interconnected with Cu(I) or Ag(I) atoms through I-bridging ligands, forming one-dimensional polymers. The compounds are thermally stable up to 200 °C. Optical band gaps (Eg), estimated at room temperature via diffuse reflectance measurements, range from 1.81 to 2.03 eV. Thermally induced changes in optical behavior (thermochromism) for compounds 1–9 were recorded, and general correlations were established. The thermal dependence of Eg appears to be close to linear for all studied compounds. Full article
(This article belongs to the Special Issue The Role of Interactions in Complexes, Clusters and Crystal Structures—Theoretical Analyses and Experimental Evidences)
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21 pages, 8420 KiB  
Article
Polymorphism of Butyl Ester of Oleanolic Acid—The Dominance of Dispersive Interactions over Electrostatic
by Dominik Langer, Barbara Wicher, Zbigniew Dutkiewicz, Wioletta Bendzinska-Berus, Barbara Bednarczyk-Cwynar and Ewa Tykarska
Int. J. Mol. Sci. 2023, 24(7), 6572; https://doi.org/10.3390/ijms24076572 - 31 Mar 2023
Viewed by 1531
Abstract
Oleanolic (OA) and glycyrrhetinic acids (GE), as well as their derivatives, show a variety of pharmacological properties. Their crystal structures provide valuable information related to the assembly modes of these biologically active compounds. In the known-to-date crystals of OA esters, their 11-oxo derivatives, [...] Read more.
Oleanolic (OA) and glycyrrhetinic acids (GE), as well as their derivatives, show a variety of pharmacological properties. Their crystal structures provide valuable information related to the assembly modes of these biologically active compounds. In the known-to-date crystals of OA esters, their 11-oxo derivatives, and GE ester crystals, triterpenes associate, forming different types of ribbons and layers whose construction is based mainly on van der Waals forces and weak C-H···O interactions. New crystal structures of 11-oxo OA methyl ester and the polymorph of OA butyl ester reveal an alternative aggregation mode. Supramolecular architectures consist of helical chains which are stabilized by hydrogen bonds of O-H···O type. It was found that two polymorphic forms of butyl OA ester (layered and helical) are related monotropically. In a structure of metastable form, O-H···O hydrogen bonds occur, while the thermodynamically preferred phase is governed mainly by van der Waals interactions. The intermolecular interaction energies calculated using CrystalExplorer, PIXEL, and Psi4 programs showed that even in motifs formed through O-H···O hydrogen bonds, the dispersive forces have a significant impact. Full article
(This article belongs to the Special Issue The Role of Interactions in Complexes, Clusters and Crystal Structures—Theoretical Analyses and Experimental Evidences)
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