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Molecules
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30th Anniversary of Molecules: Recent Advances in Organometallic Chemistry
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30th Anniversary of Molecules: Recent Advances in Organometallic Chemistry

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Organometallic Chemistry".

Deadline for manuscript submissions: 31 December 2026 | Viewed by 1021

Special Issue Editor

Prof. Dr. Zhi-Gang Gu

E-Mail Website
Guest Editor
State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, China
Interests: metal-organic framework; covalent organic framework; film; membrane; nonlinear optics; optical limitting; chirality; circularly polarized luminescence
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Organometallic chemistry stands as a captivating and dynamic branch of chemical science, dedicated to the synthesis, structural characterization, and functional exploration of compounds that integrate both metal and organic components. These unique compounds, including metal–organic frameworks, cages, and clusters, play a pivotal role in advancing diverse fields such as coordination chemistry, supramolecular chemistry, catalytic chemistry, materials science, and synthetic chemistry. The evolution of organometallic chemistry has transcended traditional synthesis, now extending its reach into the realm of intelligent functional materials.

In this Special Issue, we spotlight recent advancements in the synthesis, functionalities, and structural property relationships of organometallic materials. By seamlessly combining the advantageous properties of metals and organic components, these materials have been extensively studied for their applications in catalysis, optics, electronics, magnetics, and beyond. This issue not only highlights the latest breakthroughs in organometallic chemistry, but also introduces innovative concepts for the development of next-generation materials and their applications across a wide range of disciplines.

Through this collection, we aim to inspire further exploration and innovation, fostering a deeper understanding of the transformative potential of organometallic chemistry in addressing contemporary scientific and technological challenges.

Prof. Dr. Zhi-Gang Gu
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. Molecules is an international peer-reviewed open access semimonthly 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

  • metal–organic framework
  • organometallic compounds
  • coordination assembly
  • metal–organic cluster
  • metal–organic cage
  • supramolecular chemistry

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Published Papers (2 papers)

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16 pages, 1515 KB  
Article
Fe 3d Orbital Evolution in Ferrocene Ionization: Insights from ΔSCF, EOES, and Orbital Momentum Distribution
by Feng Wang and Vladislay Vasilyev
Molecules 2025, 30(17), 3541; https://doi.org/10.3390/molecules30173541 - 29 Aug 2025
Viewed by 220
Abstract
The ionization of ferrocene (Fc) remains an active topic of interest due to its complex, ulti-electron character. Accurate prediction of its first ionization potential (IP) requires methods that go beyond single-particle approximations, as Koopmans’ theorem, Janak’s theorem, and the outer valence Green function [...] Read more.
The ionization of ferrocene (Fc) remains an active topic of interest due to its complex, ulti-electron character. Accurate prediction of its first ionization potential (IP) requires methods that go beyond single-particle approximations, as Koopmans’ theorem, Janak’s theorem, and the outer valence Green function (OVGF) approach prove inadequate. Using the ΔSCF method, the first IP of Fc was calculated to be ~6.9 ± 0.1 eV, which is in close agreement with experimental values (6.72–6.99 eV). To benchmark computational accuracy, 42 models were evaluated using the CCSD, CCSD(T), and B3LYP methods with Pople and Dunning basis sets, including Fe-specific modifications to better capture 3d electron behavior. The results underscore the importance of proper treatment of Fe 3d orbitals, with B3LYP/m6-31G(d) offering the best compromise between accuracy and computational efficiency. Notably, the singly occupied molecular orbital (SOMO) in Fc+ is identified as the 8a1’ orbital, which is dominated by its Fe 3d character. This orbital, although not the α-HOMO in Fc+, becomes the LUMO upon ionization. Analysis of the excess orbital energy spectrum (EOES) reveals substantial energy shifts upon ionization, particularly in Fe-centered orbitals spanning both the core and valence regions. Theoretical momentum distribution (TMD) analysis of the 8a1’ orbital further quantifies orbital differences before and after ionization, providing complementary insights in momentum space. Finally, energy decomposition analysis (EDA) shows that while most interaction energy components become less stabilizing upon ionization, steric and Pauli terms contribute a small stabilizing effect. Full article
(This article belongs to the Special Issue 30th Anniversary of Molecules: Recent Advances in Organometallic Chemistry)
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13 pages, 2002 KB  
Article
An NMR Database for Organic and Organometallic Compounds
by Stefan Kuhn, Markus Fischer, Herman Rull and Christophe Farès
Molecules 2025, 30(16), 3442; https://doi.org/10.3390/molecules30163442 - 21 Aug 2025
Viewed by 558
Abstract
Databases of organic compounds are rooted in chemical formats, typically modeling chemical structures as simple graphical representations, which are easily readable by both humans and machines. This information can be handled by software and standards that have emerged in chemistry over decades and [...] Read more.
Databases of organic compounds are rooted in chemical formats, typically modeling chemical structures as simple graphical representations, which are easily readable by both humans and machines. This information can be handled by software and standards that have emerged in chemistry over decades and are well established. The present communication proposes that the extension of databases to encompass organometallic compounds, with coordination bonds, can be accomplished seamlessly with minor modifications, without compromising the utility of the database functionalities. Using a database for nuclear magnetic resonance (NMR) data, we demonstrate that this enables treating the organometallic compounds with the same algorithms as the organic compounds. Full article
(This article belongs to the Special Issue 30th Anniversary of Molecules: Recent Advances in Organometallic Chemistry)
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