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Inorganics
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Experimental and Theoretical Studies of Main and Transition Group Elements...
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Experimental and Theoretical Studies of Main and Transition Group Elements Cluster Compounds

A special issue of Inorganics (ISSN 2304-6740). This special issue belongs to the section "Coordination Chemistry".

Deadline for manuscript submissions: closed (15 February 2024) | Viewed by 2624

Special Issue Editors

Dr. Alexander S. Novikov

E-Mail Website
Guest Editor
Institute of Chemistry, Saint Petersburg State University, Universitetskii pr., 26, Petergof, 198504 St. Petersburg, Russia
Interests: quantum and computational chemistry; inorganic and coordination chemistry; organometallic chemistry; organic chemistry; catalysis; non-covalent interactions; machine learning and artificial intelligence in chemistry
Special Issues, Collections and Topics in MDPI journals
Dr. Ilya N. Klyukin

E-Mail Website
Guest Editor
Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Leninskii pr. 31, 117907 Moscow, Russia
Interests: molecular cluster; boron polyhedra; synthesis; molecular modeling; DFT; chemical bonding; non-covalent interaction

Special Issue Information

Dear Colleagues,

Modern cluster chemistry is the wide and diverse science field. Cluster compounds are known for practically all transition and non-transition metals and metalloids. The structure and reactivity variety provides opportunity to obtain compounds with plenty of useful properties. Cluster systems find application in various field: medicine, material science, catalysis etc. Present Special Issue is devoted to all edges of modern cluster chemistry. Theoretical insight gives opportunity to understand main peculiarities of structure and chemical bonding in such system. Experimental investigations allow to find the best route for preparing molecular systems and elaborate their properties. The main aim of present Special Issue is to show interconnection between different fields of modern cluster chemistry and reveal the main trends. We welcome researchers to contribute their research work to our Special Issue. Investigations devoted to preparation of novel cluster compounds, their property, structure, reactivity and applications as well as other important topics are highly appreciated. We hope that the materials of this Special Issue will prove valuable and useful to a wide range of readers and researchers and will serve as a starting point for new fruitful work in the field of cluster chemistry.

Dr. Alexander S. Novikov
Dr. Ilya N. Klyukin
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. Inorganics 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 2700 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

  • cluster compounds
  • metal clusters
  • metalloid cluster compounds
  • polyhedral compounds
  • Zintl compounds
  • structure
  • synthesis
  • properties
  • application

Published Papers (2 papers)

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Research

22 pages, 11842 KiB  
Article
Revealing the Minimum Energy Pathways for Formamide Hydrogenation Reactions in the Presence of Platinum and Platinum–Vanadium Clusters: A Quantum Chemical DFT/Nudged Elastic Band Study
by Natalia S. Panina, Ilya N. Klyukin, Tatyana M. Buslaeva and Andrei I. Fischer
Inorganics 2023, 11(10), 384; https://doi.org/10.3390/inorganics11100384 - 25 Sep 2023
Viewed by 877
Abstract
A detailed study on the stages of catalytic reactions involving platinum and platinum-vanadium clusters has been carried out. Minimum energy pathways (MEP) of reactions have been constructed via the DFT/PBE0/def2tzvp method using NEB functional and optimized structures, and points of minima and transition [...] Read more.
A detailed study on the stages of catalytic reactions involving platinum and platinum-vanadium clusters has been carried out. Minimum energy pathways (MEP) of reactions have been constructed via the DFT/PBE0/def2tzvp method using NEB functional and optimized structures, and points of minima and transition states have been calculated. A two-step process for the conversion of formamide to methylamine under the action of H2 has been considered as a test reaction. The energy barriers of this reaction, not previously described in the literature, have been evaluated. It has been shown that the main changes in the structural characteristics of the reagents, as well as the migration of single H atoms from one metal center of clusters to another or to an organic substrate, are initiated at the molecular level by shifts corresponding to the vectors of normal vibrations of systems in transition states. Full article
(This article belongs to the Special Issue Experimental and Theoretical Studies of Main and Transition Group Elements Cluster Compounds)
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14 pages, 4454 KiB  
Article
Theoretical Insight on the Formation Mechanism of a Trisubstituted Derivative of Closo-Decaborate Anion [B10H7O2CCH3(NCCH3)]0
by Ilya N. Klyukin, Anastasia V. Kolbunova, Alexander S. Novikov, Andrey P. Zhdanov, Konstantin Yu. Zhizhin and Nikolay T. Kuznetsov
Inorganics 2023, 11(5), 201; https://doi.org/10.3390/inorganics11050201 - 06 May 2023
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Abstract
A theoretical modelling of the interaction process between a protonated complex of carboxonium derivative [2,6-B10H8O2CCH3*Hfac]0 and acetonitrile molecule CH3CN was carried out. As a result of the process, a trisubstituted [...] Read more.
A theoretical modelling of the interaction process between a protonated complex of carboxonium derivative [2,6-B10H8O2CCH3*Hfac]0 and acetonitrile molecule CH3CN was carried out. As a result of the process, a trisubstituted [B10H7O2CCH3(NCCH3)]0 derivative was formed. This reaction has an electrophile-induced nucleophilic substitution (EINS) mechanism. The main intermediates and transition states of the substitution process were established. As in the case of all previously investigated EINS processes, the key intermediate was an anion with a dihydrogen H2 fragment attached to one boron atom (B(H2) structure motif). The process of nucleophilic substitution can proceed on a different position of the cluster cage. The main potential pathways were assessed. It was established that substitution on the B4 position of the cluster cage was the most energetically favourable, and the [2,4,6-B10H7O2CCH3(NCCH3)]0 isomer was formed. Full article
(This article belongs to the Special Issue Experimental and Theoretical Studies of Main and Transition Group Elements Cluster Compounds)
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