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From Molecular to Supramolecular Materials

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

Deadline for manuscript submissions: closed (10 May 2025) | Viewed by 4094

Special Issue Editors

Dr. Manuela E. Crisan

E-Mail Website
Guest Editor
“Coriolan Dragulescu” Institute of Chemistry, 300223 Timișoara, Romania
Interests: solid-state chemistry; crystal engineering; multicomponent crystals; biologically active compounds; non-covalent interactions; polymorphism
Dr. Elisabeta Szerb

E-Mail Website
Guest Editor
“Coriolan Dragulescu” Institute of Chemistry, 300223 Timișoara, Romania
Interests: inorganic and coordination chemistry; supramolecular chemistry; liquid crystals; functional materials
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

In the dynamic realm of materials science, there is a growing emphasis on developing materials with customized properties and a diverse range of functionalities; however, for a proper functional material design, the molecular structure–supramolecular structure–specific property relationship is imperative. In smartly designing the molecular structure, proper functionalization in order to build and control supramolecular hard or ‘soft’ dynamic structures may induce targeted properties and functions that promote them as advanced functional materials, able to bring important progress to all fields.

This Special Issue is open to researchers investigating developments in functional materials, including organic, inorganic, or organometallic systems, spanning from small molecular compounds to polymers, in various crystalline, liquid crystal, or amorphous forms. We strongly encourage recent advances at all levels in theoretical, fundamental, and applicative research related to functional molecular materials, with a focus on highlighting their distinctive properties and potential functionalities tailored for specific applications.

We welcome original research articles or reviews that explore advancements in the design, synthesis, and structural as well as functional characterization of new functional molecular materials. Additionally, articles addressing various aspects of structure–property relationships and their applications in diverse fields, ranging from crystal engineering to materials science, are also highly valued.

Dr. Manuela E. Crisan
Dr. Elisabeta Szerb
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. 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

  • molecular materials
  • multicomponent crystals (cocrystals, salts, and salt–cocrystal hybrids) and polymorphs
  • supramolecular and/or self-assembled structures
  • molecular modeling
  • biological materials
  • magnetic materials
  • light-emitting materials
  • chemical and/or electrochemical sensors

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Published Papers (4 papers)

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Research

31 pages, 5436 KiB  
Article
Study of the Relationship Between the Structures and Biological Activity of Herbicides Derived from Phenoxyacetic Acid
by Grzegorz Świderski, Natalia Kowalczyk, Gabriela Tyniecka, Monika Kalinowska, Renata Łyszczek, Aleksandra Bocian, Ewa Ciszkowicz, Leszek Siergiejczyk, Małgorzata Pawłowska and Jacek Czerwiński
Materials 2025, 18(7), 1680; https://doi.org/10.3390/ma18071680 - 7 Apr 2025
Viewed by 408
Abstract
Chloroderivatives of phenoxyacetic acid are a group of compounds commonly used as plant protection products. Differences in the molecular structure of these compounds are related to varying substitution and the number of chlorine atoms in the aromatic ring. Different molecular structures may affect [...] Read more.
Chloroderivatives of phenoxyacetic acid are a group of compounds commonly used as plant protection products. Differences in the molecular structure of these compounds are related to varying substitution and the number of chlorine atoms in the aromatic ring. Different molecular structures may affect the activity of these compounds, their physicochemical properties, as well as their toxicity and biological effects. A group of 6 chemical compounds derived from phenoxyacetic acid was tested. The molecular structure was analysed using spectroscopic methods (FTIR, FTRaman, UV-VIS, 1HNMR, 13CNMR) and quantum chemical computational methods (DFT). The reactivity of the tested compounds was determined using DFT calculations and experimentally in reaction with a hydroxyl radical. The electronic charge distribution of NBO, CHelpG and ESP was analysed and aromaticity indices were calculated for theoretically modeled structures and structures examined by X-ray diffraction (data obtained from the CSD database). Phenoxyacetic acid derivatives were tested for antimicrobial activity on soil bacterial strains. Cytotoxicity tests were performed on normal human skin fibroblasts (BJ CRL-2522) and the human prostate cancer cell line (DU-145 HTB-81). The purpose of this study was to investigate the relationship between the molecular structure of phenoxyacetic acid derivatives and their reactivity and biological activity. Full article
(This article belongs to the Special Issue From Molecular to Supramolecular Materials)
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13 pages, 5041 KiB  
Article
Shape-Persistent Tetraphenylethylene Macrocycle: Highly Efficient Synthesis and Circularly Polarized Luminescence
by Peixin Liu, Yuexuan Zheng, Zejiang Liu, Zhiyao Yang, Ziying Lu, Xiongrui Ai, Zecong Ye, Cheng Yang, Xiaowei Li and Lihua Yuan
Materials 2025, 18(1), 200; https://doi.org/10.3390/ma18010200 - 5 Jan 2025
Viewed by 1022
Abstract
Circularly polarized luminescence (CPL) is an emerging field with significant applications in molecular electronics, optical materials, and chiroptical sensing. Achieving efficient CPL emission in organic systems remains a major challenge, particularly in the development of materials with high fluorescence quantum yields (ΦF [...] Read more.
Circularly polarized luminescence (CPL) is an emerging field with significant applications in molecular electronics, optical materials, and chiroptical sensing. Achieving efficient CPL emission in organic systems remains a major challenge, particularly in the development of materials with high fluorescence quantum yields (ΦF) and large luminescence dissymmetry factors (glum). Herein, we report the efficient synthesis of shape-persistent tetraphenylethylene macrocycles and investigate its potential as a CPL material. Chiral side chains were introduced to induce chiroptical properties. The macrocycles and their properties were characterized using NMR, MALDI-TOF MS, FT-IR, TGA, DSC, UV-Vis spectroscopy, SEM, fluorescence spectroscopy, ECD, and CPL. A significant fluorescence enhancement was observed upon aggregation, demonstrating a typical aggregation-induced emission (AIE) behavior. Moreover, one of the macrocycles in the solid state displayed distinct CPL emission with a high glum of 2 × 10−2 and a ΦF value reaching 60%, and exhibited aggregation-induced circularly polarized luminescence (AICPL). These findings highlight the advantage of using a macrocycle with a noncollapsible backbone for the design of organic systems with CPL property, offering promising applications in chiroptical materials. Full article
(This article belongs to the Special Issue From Molecular to Supramolecular Materials)
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12 pages, 14655 KiB  
Article
Configurational Isomerism in Bimetallic Decametalates
by Aleksandar Kondinski
Materials 2024, 17(14), 3624; https://doi.org/10.3390/ma17143624 - 22 Jul 2024
Viewed by 846
Abstract
In this work, we report on the development of a computational algorithm that explores the configurational isomer space of bimetallic decametalates with general formula MxM10−x′O28q. For x being a natural number in the [...] Read more.
In this work, we report on the development of a computational algorithm that explores the configurational isomer space of bimetallic decametalates with general formula MxM10−x′O28q. For x being a natural number in the range of 0 to 10, the algorithm identifies 318 unique configurational isomers. The algorithm is used to generate mixed molybdenum(VI)–vanadium(V) systems MoxV10−xO288− for x=0,1,2, and 3 that are of experimental relevance. The application of the density functional theory (DFT) effectively predicts stability trends that correspond well with empirical observations. In dimolybdenum-substituted decavanadate systems, we discover that a two-electron reduction preferentially stabilizes a configurational isomer due to the formation of metal–metal bonding. The particular polyoxometalate structure is of interest for further experimental studies. Full article
(This article belongs to the Special Issue From Molecular to Supramolecular Materials)
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12 pages, 4865 KiB  
Article
Mechanochemical Synthesis of Resveratrol–Piperazine Cocrystals
by Raul-Augustin Mitran, Simona Ioniţă, Daniel Lincu, Elena Mirabela Soare, Irina Atkinson, Adriana Rusu, Jeanina Pandele-Cuşu, Coca Iordache, Ingemar Pongratz, Mihaela Maria Pop and Victor Fruth
Materials 2024, 17(13), 3145; https://doi.org/10.3390/ma17133145 - 27 Jun 2024
Cited by 3 | Viewed by 1194
Abstract
The 1:1 resveratrol–piperazine cocrystal was successfully synthesized and scaled-up to 300 g scale with the mechanochemical method, as a result of investigating key process parameters, namely the solvent and the grinding time. The use of water, ethanol or ethanol–water mixtures and reaction times [...] Read more.
The 1:1 resveratrol–piperazine cocrystal was successfully synthesized and scaled-up to 300 g scale with the mechanochemical method, as a result of investigating key process parameters, namely the solvent and the grinding time. The use of water, ethanol or ethanol–water mixtures and reaction times up to 50 min were evaluated relative to the dry grinding process. Cocrystal formation and purity were monitored through X-ray diffraction and calorimetry measurements. The dry grinding resulted in an incomplete cocrystal formation, while the use of water or water–ethanol mixture yielded a monohydrate solid phase. Pure ethanol was found to be the optimal solvent for large-scale cocrystallization, as it delivered cocrystals with high crystallinity and purity after 10–30 min grinding time at the laboratory scale. Notably, a relatively fast reaction time (30–60 min) was sufficient for the completion of cocrystallization at larger scales, using a planetary ball mill and a plant reactor. Also, the obtained cocrystal increases the aqueous solubility of resveratrol by 6%–16% at pH = 6.8. Overall, this study highlights the potential of solvent-assisted mechanochemical synthesis as a promising new approach for the efficient production of pure resveratrol–piperazine cocrystals. Full article
(This article belongs to the Special Issue From Molecular to Supramolecular Materials)
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