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Multi-Metallic Systems: From Strong Cooperative Bonds to Weak M-M Interactions
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Multi-Metallic Systems: From Strong Cooperative Bonds to Weak M-M Interactions

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 (15 March 2023) | Viewed by 8037

Special Issue Editors

Dr. Mauro Fianchini

E-Mail Website1 Website2
Guest Editor
MagnetoCat SL, Calle General Polavieja 9, 3Iz, 03012 Alicante, Spain
Interests: inorganic chemistry; organometallic catalysis; computational organometallic catalysis; computational organocatalysis; computational solid state chemistry and magnetism; computational host-guest chemistry; reaction mechanisms; computational methodologies for synthesis-theory synergy; bonding analysis
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Oleg V. Mikhailov

E-Mail Website
Co-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,

This Special Issue is entirely dedicated to metal–metal interactions (whether homo- or heterometallic); they are undeniably affecting three major areas of chemistry nowadays: solid state chemistry, organometallic chemistry and supramolecular chemistry. Multi-site morphologies enable cooperative behaviour in catalytic, spectroscopic and magnetic events.

The challenges of synthesizing and characterizing novel structures with optimal designs and properties to satisfy the postulated goals need to be addressed. Likewise, the choice of computational methods able to correctly describe and reproduce such metal–metal interactions and their physico-chemical properties is far from trivial. DFT is currently the most applied computational method, though multiconfigurational methods, such as CASSCF and CASPT2, should be more conceptually appropriate. Highly correlated post-HF methods (e.g., CCSD(T)) are recommended to reproduce “metallophilic” interactions, though DFT, complemented by long-range and empirical dispersion corrections, leads to favorable accuracy/cost ratios for large systems. The description of open-shell solids typically relies on spin-polarized DFT+U approaches. Post-wavefunction NBO, QTAIM and ELF analyses (among others) are typically employed to characterize the strength and the nature of m–m interactions.

The present Special Issue welcomes submissions of original research papers (and reviews) that demonstrate significant advances in the chemistry of multi-metallic species (whether with solid state, organometallic or supramolecular chemistry), such as structural and catalytic novelties, proofs of cooperative behaviours, innovative theoretical treatments and/or state-of-the-art computational analyses and simulations (particular attention will be given to papers showing synergistic approaches between theory and experiment).

Dr. Mauro Fianchini
Prof. Dr. Oleg V. Mikhailov
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. 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

  • solid state chemistry
  • organometallic chemistry
  • supramolecular chemistry
  • cooperative behavior
  • catalysis
  • luminescence
  • magnetism
  • metal-metal interaction
  • metal-metal bond

Published Papers (4 papers)

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Editorial

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4 pages, 176 KiB  
Editorial
Introduction from Guest Editors to Special Issue “Multi-Metallic Systems: From Strong Cooperative Bonds to Weak M-M Interactions”
by Mauro Fianchini and Oleg V. Mikhailov
Int. J. Mol. Sci. 2022, 23(19), 10998; https://0-doi-org.brum.beds.ac.uk/10.3390/ijms231910998 - 20 Sep 2022
Cited by 1 | Viewed by 868
Abstract
As is known, the chemical elements called metals make up the majority of all the chemical elements included in the periodic table of D [...] Full article
(This article belongs to the Special Issue Multi-Metallic Systems: From Strong Cooperative Bonds to Weak M-M Interactions)

Research

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12 pages, 3642 KiB  
Article
Exploring the Potential Energy Surface of Pt6 Sub-Nano Clusters Deposited over Graphene
by Daniel Barrena-Espés, Sergio Boneta, Victor Polo and Julen Munárriz
Int. J. Mol. Sci. 2023, 24(1), 870; https://0-doi-org.brum.beds.ac.uk/10.3390/ijms24010870 - 03 Jan 2023
Cited by 1 | Viewed by 1517
Abstract
Catalytic systems based on sub-nanoclusters deposited over different supports are promising for very relevant chemical transformations such as many electrocatalytic processes as the ORR. These systems have been demonstrated to be very fluxional, as they are able to change shape and interconvert between [...] Read more.
Catalytic systems based on sub-nanoclusters deposited over different supports are promising for very relevant chemical transformations such as many electrocatalytic processes as the ORR. These systems have been demonstrated to be very fluxional, as they are able to change shape and interconvert between each other either alone or in the presence of adsorbates. In addition, an accurate representation of their catalytic activity requires the consideration of ensemble effects and not a single structure alone. In this sense, a reliable theoretical methodology should assure an accurate and extensive exploration of the potential energy surface to include all the relevant structures and with correct relative energies. In this context, we applied DFT in conjunction with global optimization techniques to obtain and analyze the characteristics of the many local minima of Pt6 sub-nanoclusters over a carbon-based support (graphene)—a system with electrocatalytic relevance. We also analyzed the magnetism and the charge transfer between the clusters and the support and paid special attention to the dependence of dispersion effects on the ensemble characteristics. We found that the ensembles computed with and without dispersion corrections are qualitatively similar, especially for the lowest-in-energy clusters, which we attribute to a (mainly) covalent binding to the surface. However, there are some significant variations in the relative stability of some clusters, which would significantly affect their population in the ensemble composition. Full article
(This article belongs to the Special Issue Multi-Metallic Systems: From Strong Cooperative Bonds to Weak M-M Interactions)
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13 pages, 1578 KiB  
Article
Theoretical Analysis of Polynuclear Zinc Complexes Isolobally Related to Hydrocarbons
by Regla Ayala and Agustín Galindo
Int. J. Mol. Sci. 2022, 23(23), 14858; https://0-doi-org.brum.beds.ac.uk/10.3390/ijms232314858 - 28 Nov 2022
Cited by 1 | Viewed by 1295
Abstract
Based on the isolobal analogy of ZnCp (Cp = η5-C5H5) and ZnR (R = alkyl or aryl group) fragments with hydrogen atom and fragment [Zn(CO)2] with a CH2 carbene, the following complexes [(ZnCp)2 [...] Read more.
Based on the isolobal analogy of ZnCp (Cp = η5-C5H5) and ZnR (R = alkyl or aryl group) fragments with hydrogen atom and fragment [Zn(CO)2] with a CH2 carbene, the following complexes [(ZnCp)2{µ-Zn(CO)2}], 1, [(ZnPh)2{µ-Zn(CO)2}], 2, [(ZnPh){µ-Zn(CO)2}(ZnCp)], 3, [(ZnCp)2{µ-Zn2(CO)4}], 4, [(ZnPh)2{µ-Zn2(CO)4}], 5, [(ZnPh){µ-Zn(CO)2}2(ZnCp)], 6, [Zn3(CO)6], 7 and [Zn5(CO)10], 8, were built. These polynuclear zinc compounds are isolobally related to simple hydrocarbons (methane, ethane, cyclopropane and cyclopentane). They have been studied by density functional theory (DFT) and quantum theory of atoms in molecules (QTAIM) to compare the nature and topology of the Zn–Zn bond with previous studies. There are bond critical points (BCPs) between each pair of adjacent Zn centers in complexes 1–8 with Zn–Zn distances within the range 2.37–2.50 Å. The nature of the Zn–Zn bond in these complexes can be described as polar rather than pure covalent bonds. Although in a subtle way, the presence of different ligands and zinc oxidation states introduces asymmetry and polarity in the Zn–Zn bond. In addition, the Zn–Zn bond is delocalized in nature in complex 7 whereas it can be described as a localized bond for the remaining zinc complexes here studied. Full article
(This article belongs to the Special Issue Multi-Metallic Systems: From Strong Cooperative Bonds to Weak M-M Interactions)
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Review

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68 pages, 9001 KiB  
Review
Review on Magnetism in Catalysis: From Theory to PEMFC Applications of 3d Metal Pt-Based Alloys
by Chiara Biz, José Gracia and Mauro Fianchini
Int. J. Mol. Sci. 2022, 23(23), 14768; https://0-doi-org.brum.beds.ac.uk/10.3390/ijms232314768 - 25 Nov 2022
Cited by 11 | Viewed by 3087
Abstract
The relationship between magnetism and catalysis has been an important topic since the mid-20th century. At present time, the scientific community is well aware that a full comprehension of this relationship is required to face modern challenges, such as the need for clean [...] Read more.
The relationship between magnetism and catalysis has been an important topic since the mid-20th century. At present time, the scientific community is well aware that a full comprehension of this relationship is required to face modern challenges, such as the need for clean energy technology. The successful use of (para-)magnetic materials has already been corroborated in catalytic processes, such as hydrogenation, Fenton reaction and ammonia synthesis. These catalysts typically contain transition metals from the first to the third row and are affected by the presence of an external magnetic field. Nowadays, it appears that the most promising approach to reach the goal of a more sustainable future is via ferromagnetic conducting catalysts containing open-shell metals (i.e., Fe, Co and Ni) with extra stabilization coming from the presence of an external magnetic field. However, understanding how intrinsic and extrinsic magnetic features are related to catalysis is still a complex task, especially when catalytic performances are improved by these magnetic phenomena. In the present review, we introduce the relationship between magnetism and catalysis and outline its importance in the production of clean energy, by describing the representative case of 3d metal Pt-based alloys, which are extensively investigated and exploited in PEM fuel cells. Full article
(This article belongs to the Special Issue Multi-Metallic Systems: From Strong Cooperative Bonds to Weak M-M Interactions)
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