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Experimental and Theoretical Studies on the Structure of Organometallic Complexes

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A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Materials Chemistry".

Deadline for manuscript submissions: closed (20 September 2022) | Viewed by 8642

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Special Issue Editor

Prof. Dr. Juan F. Van der Maelen

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Guest Editor

Department of Physical and Analytical Chemistry, University of Oviedo, Principality of Asturias, Oviedo, Spain
Interests: crystallography; physical chemistry; chemical physics; quantum chemistry; computational chemistry
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

It is quite difficult nowadays not to overemphasize the importance of organometallic compounds in chemistry, materials science, biochemistry, solid-state physics, and many other areas. Among the topics related to this vast field that could be dealt with in an issue like the current one (synthesis, reactivity, reaction mechanisms, structure determination methods, homogeneous and heterogeneous catalysis, surface properties, composite materials, metal-organic frameworks, nanomaterials, molecular machines, ...), it is probably the concept of structure the most fundamental of them all, since nearly every single property and/or application of organometallic complexes lies on this topic at the most fundamental level.

The main purpose of the current special issue is to present the widest and deepest possible view of the current research on structure properties of organometallic compounds, regarding not only transition-metal complexes but also alkaline and alkaline-earth organometallic complexes, and including both experimental and theoretical methodologies, as well as computational methods. In particular, structure-property studies are particularly well suited for this special issue.

All kind of equilibrium properties may be related to the structure of organometalic complexes and therefore studied in the published articles: mechanic, electric, magnetic, optical, and thermodynamic properties, as well as any combination of them, like thermoelastic, magnetocaloric, or thermoelectric properties. Moreover, transport properties may be considered too: transport of matter, energy, light, sound, and/or electric charge. Fundamental research is rapidly developing nowadays in all these areas of knowledge with applications in, for instance, new materials for energy storage and transfer, catalytic procedures in industry, environmental problems (CH₄, H₂O, and CO₂ capture), biological imaging and sensing, and nuclear waste administration, to name just a few.

Consequently, it is my real pleasure to invite you to submit a manuscript for this Special Issue. Full papers, short communications, and topic reviews are all welcome. Manuscripts submitted before 30 June 2021 will enjoy an early bird discount (200-400 CHF).

Prof. Dr. Juan F. Van der Maelen
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. Materials 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 2600 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

organometallic compounds
structure-property relationships
computational simulations
single-crystal X-ray diffraction
powder X-ray diffraction, neutron diffraction
electron diffraction
spectroscopic methods
electron microscopy methods

Published Papers (4 papers)

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Research

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13 pages, 3223 KiB

Open AccessArticle

Two-Dimensional Cs₃Sb₂I_9−xCl_x Film with (201) Preferred Orientation for Efficient Perovskite Solar Cells

by Jihong Li, Yongao Lv, Huifang Han, Jia Xu and Jianxi Yao

Materials 2022, 15(8), 2883; https://0-doi-org.brum.beds.ac.uk/10.3390/ma15082883 - 14 Apr 2022

Cited by 9 | Viewed by 1995

Abstract

All-inorganic Sb-perovskite has become a promising material for solar cell applications owing to its air stability and nontoxic lead-free constitution. However, the poor morphology and unexpected (001) orientation of Sb-based perovskite films strongly hinder the improvement of efficiency. In this work, two-dimensional Cs₃Sb₂Cl_xI_9−x with (201) preferred orientation has been successfully fabricated by introducing thiourea (TU) to the precursor solution. The presence of the C=S functional group in TU regulates the crystallization dynamics of Cs₃Sb₂I_9−xCl_x films and generates the (201) preferred orientation of Cs₃Sb₂Cl_xI_9−x films, which could effectively improve the carrier transport and film morphology. As a result, the Cs₃Sb₂I_9−xCl_x perovskite solar cells (PSCs) delivered a power conversion efficiency (PCE) of 2.22%. Moreover, after being stored in nitrogen at room temperature for 60 days, the devices retained above 87.69% of their original efficiency. This work demonstrates a potential pathway to achieve high-efficiency Sb-based PSCs. Full article

(This article belongs to the Special Issue Experimental and Theoretical Studies on the Structure of Organometallic Complexes)

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13 pages, 3126 KiB

Open AccessArticle

0D/2D Mixed Dimensional Lead-Free Caesium Bismuth Iodide Perovskite for Solar Cell Application

by Salma Maneno Masawa, Jihong Li, Chenxu Zhao, Xiaolong Liu and Jianxi Yao

Materials 2022, 15(6), 2180; https://0-doi-org.brum.beds.ac.uk/10.3390/ma15062180 - 16 Mar 2022

Cited by 9 | Viewed by 2233

Abstract

Bismuth-based perovskites are potentially a promising alternative for lead-free perovskites. During bond formation, however, trivalent ions on

{Cs}_{3} {Bi}_{2} I_{9}

with CsI/BiI₃ ratio of 1.5/1 form 0D-neutral charged compounds with higher bandgap (>2.0 eV) and poor absorption capacity. [...] Read more.

Bismuth-based perovskites are potentially a promising alternative for lead-free perovskites. During bond formation, however, trivalent ions on

{Cs}_{3} {Bi}_{2} I_{9}

with CsI/BiI₃ ratio of 1.5/1 form 0D-neutral charged compounds with higher bandgap (>2.0 eV) and poor absorption capacity. Mixed 0/2-dimensional structures are potentially suitable substitutes due to their low bandgap. So far, the reported CsI/BiI₃ ratios for 0D/2D structures are 1:1, 1:2 and 1:3. Herein, a new ratio of 1/1.5 is reported. Caesium bismuth iodide at a ratio of CsI/BiI₃ of 1/1.5 was synthesised using a one-step processing method with/without solvent vapour annealing. During solvent annealing, a 1/4 (v/v) mixture of DMF/methanol was used as a solvent. The crystal structure formed at a ratio of 1/1.5 is more similar to 1.5/1 than to 1/3. The XRD pattern revealed additional characteristics peaks at 009, 012, 209 and 300, indicating the growth of another phase. The formed heterogeneous mixed 0D/2D structure has an extended light absorption capacity greater than 720 nm. Solvent vapour annealing improved film morphology by enhancing grain size and packing density. When cells with and without solvent vapour annealing are compared, the power conversion efficiency of caesium bismuth iodide increases from 0.26% without solvent annealing to 0.98% with solvent vapour annealing. This study establishes a new route for future research on crystal configuration, nomenclature, film and morphology, quality tailoring and applications toward the goal of lead-free perovskite solar cells. Full article

(This article belongs to the Special Issue Experimental and Theoretical Studies on the Structure of Organometallic Complexes)

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19 pages, 3061 KiB

Open AccessArticle

Ag₂O versus Cu₂O in the Catalytic Isomerization of Coordinated Diaminocarbenes to Formamidines: A Theoretical Study

by Juan F. Van der Maelen and Javier Ruiz

Materials 2022, 15(2), 491; https://0-doi-org.brum.beds.ac.uk/10.3390/ma15020491 - 10 Jan 2022

Cited by 1 | Viewed by 1212

Abstract

DFT theoretical calculations for the Ag₂O-induced isomerization process of diaminocarbenes to formamidines, coordinated to Mn(I), have been carried out. The reaction mechanism found involves metalation of an N-H residue of the carbene ligand by the catalyst Ag₂O and the formation of a key transition state showing a μ-η²:η² coordination of the formamidinyl ligand between manganese and silver, which allows a translocation process of Mn(I) and silver(I) ions between the carbene carbon atom and the nitrogen atom, before the formation of the formamidine ligand is completed. Calculations carried out using Cu₂O as a catalyst instead of Ag₂O show a similar reaction mechanism that is thermodynamically possible, but highly unfavorable kinetically and very unlikely to be observed, which fully agrees with experimental results. Full article

(This article belongs to the Special Issue Experimental and Theoretical Studies on the Structure of Organometallic Complexes)

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Review

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26 pages, 7461 KiB

Open AccessEditor’s ChoiceReview

Functional Materials Based on Cyclometalated Platinum(II) β-Diketonate Complexes: A Review of Structure–Property Relationships and Applications

by Ashanul Haque, Hani El Moll, Khalaf M. Alenezi, Muhammad S. Khan and Wai-Yeung Wong

Materials 2021, 14(15), 4236; https://0-doi-org.brum.beds.ac.uk/10.3390/ma14154236 - 29 Jul 2021

Cited by 17 | Viewed by 2515

Abstract

Square planar organoplatinum(II) complexes have garnered immense interest in the area of materials research. The combination of the Pt(II) fragment with mono-, bi- tri- and tetradentate organic ligands gives rise to a large variety of complexes with intriguing properties, especially cyclometalated Pt(II) complexes in which ligands are connected through covalent bonds demonstrate higher stability, excellent photoluminescence properties, and diverse applications. The properties and applications of the Pt(II)-based materials can be smartly fine-tuned via a judicious selection of the cyclometalating as well as ancillary ligands. In this review, attempts have been made to provide a brief review of the recent developments of neutral Pt(II) organometallic complexes bearing bidentate cyclometalating ligands and β-diketonate ancillary ligands, i.e., (C^N)Pt(O^O) and (C^C)Pt(O^O) derivatives. Both small (monomeric, dimeric) and large (polymeric) materials have been considered. We critically assessed the role of functionalities (ligands) on photophysical properties and their impact on applications. Full article

(This article belongs to the Special Issue Experimental and Theoretical Studies on the Structure of Organometallic Complexes)

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