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Design, Synthesis and Mechanisms of Fluorescent Materials
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Design, Synthesis and Mechanisms of Fluorescent Materials

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Materials Science".

Deadline for manuscript submissions: closed (30 September 2023) | Viewed by 1636

Special Issue Editor

Dr. Yuriy S. Marfin

E-Mail Website
Guest Editor
Laboratory of Luminescent Molecular Devices, Ivanovo State University of Chemistry and Technology, 153045 Ivanovo, Russia
Interests: fluorescent molecular systems; BODIPY dyes; aggregation-caused quenching; aggregation-induced emission; chemoinformatics and datasets of fluorescent materials
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Fluorescent materials are a tool for solving a wide range of tasks in the field of molecular sensing, optical transformation, and, in general, the design of new functional devices and systems. The highest impact of fluorescent materials is in the fields of molecular biology and molecular medicine. These require a rational approach to the design of luminophores and related materials, a deep understanding of the methods for synthesizing compounds, as well as study of the mechanisms for implementing a directed fluorescent response to a change in the molecular environment of a fluorescent material. Among the promising mechanisms for the implementation of the spectral response, in addition to direct covalent binding of the luminophore to the target molecule, one can also single out homo- and heteromolecular associative interactions, effects of intramolecular rotation, and molecular complexation. These mechanisms impose special conditions on the luminophore structure but make it possible to realize more sensitive and selective responses.

This Special Issue seeks manuscript submissions that further our understanding of the mechanisms of fluorescence changes; approaches to the synthesis of new fluorophores and molecular systems that make it possible to implement various intra- and intermolecular effects; and understanding of the “structure-fluorescent properties” relationship, including those obtained by computer modeling and analysis of big data on the characteristics of luminophores and materials.

Original scientific research articles, comprehensive reviews, communications, and case reports are welcome in the Special Issue.

I look forward to receiving your contributions.

Dr. Yuriy S. Marfin
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. 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

  • fluorescence
  • aggregation
  • quenching
  • chemoinformatics
  • molecular sensor
  • rational design
  • optical conversion

Published Papers (1 paper)

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Research

23 pages, 8745 KiB  
Article
Systematic Study of Solid-State Fluorescence and Molecular Packing of Methoxy-trans-Stilbene Derivatives, Exploration of Weak Intermolecular Interactions Based on Hirshfeld Surface Analysis
by Natalia Piekuś-Słomka, Magdalena Małecka, Marcin Wierzchowski and Bogumiła Kupcewicz
Int. J. Mol. Sci. 2023, 24(8), 7200; https://doi.org/10.3390/ijms24087200 - 13 Apr 2023
Cited by 2 | Viewed by 1247
Abstract
In recent years, fluorescent compounds that emit efficiently in the solid state have become particularly interesting, especially those that are easily prepared and inexpensive. Hence, exploring the photophysical properties of stilbene derivatives, supported by a detailed analysis of molecular packing obtained from single-crystal [...] Read more.
In recent years, fluorescent compounds that emit efficiently in the solid state have become particularly interesting, especially those that are easily prepared and inexpensive. Hence, exploring the photophysical properties of stilbene derivatives, supported by a detailed analysis of molecular packing obtained from single-crystal X-ray diffraction data, is a relevant area of research. A complete understanding of the interactions to determine the molecular packing in the crystal lattice and their effect on the material’s physicochemical properties is essential to tune various properties effectively. In the present study, we examined a series of methoxy-trans-stilbene analogs with substitution pattern-dependent fluorescence lifetimes between 0.82 and 3.46 ns and a moderate-to-high fluorescence quantum yield of 0.07–0.69. The relationships between the solid-state fluorescence properties and the structure of studied compounds based on X-ray analysis were investigated. As a result, the QSPR model was developed using PLSR (Partial Least Squares Regression). Decomposition of the Hirshfeld surfaces (calculated based on the arrangement of molecules in the crystal lattice) revealed the various types of weak intermolecular interactions that occurred in the crystal lattice. The obtained data, in combination with global reactivity descriptors calculated using HOMO and LUMO energy values, were used as explanatory variables. The developed model was characterized by good validation metrics (RMSECAL = 0.017, RMSECV = 0.029, R2CAL = 0.989, and R2CV = 0.968) and indicated that the solid-state fluorescence quantum yield of methoxy-trans-stilbene derivatives was mainly dependent on weak intermolecular C…C contacts corresponding to π-π stacking and C…O/O…C interactions. To a lesser extent and inversely proportional, the fluorescence quantum yield was affected by the interactions of the type O…H/H…O and H…H and the electrophilicity of the molecule. Full article
(This article belongs to the Special Issue Design, Synthesis and Mechanisms of Fluorescent Materials)
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