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Synthesis, Structure and Properties of Coordination Compounds with (Hetero)Aromatic Bridging...
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Synthesis, Structure and Properties of Coordination Compounds with (Hetero)Aromatic Bridging Ligands

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Macromolecular Crystals".

Deadline for manuscript submissions: closed (15 January 2021) | Viewed by 11811

Special Issue Editors

Dr. Dawid Zych

E-Mail Website
Guest Editor
Institute of Chemistry, Faculty of Chemistry and Pharmacy, University of Opole, Oleska 48, 45-052 Opole, Poland
Interests: (hetero)aromatic molecules; synthetic methodology; pyrene's chemistry; coordination chemistry; NMR; photophysical properties; cycloaddition; coupling reactions, theoretical studies based on DFT method
Prof. Dr. Yu-Wu Zhong

E-Mail Website
Guest Editor
Chinese Academy of Sciences, Beijing, China
Interests: photofunctional metal complexes; mixed-valence electron transfer; light-harvesting energy transfer; electropolymerization;circularly polarized luminesce; perovskite

Special Issue Information

Dear Colleagues,

Without a doubt, coordination compounds containing hetero(aromatic) bridging ligands have proven to be a popular research subject due to their photophysical and electrochemical properties and are therefore particularly attractive in a wide range of possible applications in light-emitting devices, materials for solar energy conversion, biological applications, catalysis, and sensing. Apart from fundamental electronic coupling studies such as electronic coupling between metal center (metal-to-metal charge-transfer (MMCT)) transition (or intervalence charge-transfer (IVCT)), another goal of the research of this kind of compounds is connected with the fact that these ligands themselves are appealing molecular materials for organic electronics such as OLEDs technology.

The purpose of this Special Issue it to combine various works describing different aspects of hetero(aromatic) bridging ligands and their complexes, including synthesis, structural, photophysical, and electrochemical studies, as well as theoretical investigations.

Dr. Dawid Zych
Prof. Dr. Yu-Wu Zhong 
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. Crystals 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 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

  • Coordination complexes
  • Cyclometalated complexes
  • Hetero(aromatic) molecules
  • Bridging ligands
  • Synthesis
  • Crystal and molecular structure
  • Electronic coupling
  • Theoretical investigation

Published Papers (4 papers)

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Research

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17 pages, 5367 KiB  
Article
Novel Dihydro-1,3,2H-benzoxazine Derived from Furfurylamine: Crystal Structure, Hirshfeld Surface Analysis, Photophysical Property, and Computational Study
by Worawat Wattanathana, Yuranan Hanlumyuang, Suttipong Wannapaiboon, Kantapat Chansaenpak, Piyanut Pinyou, Tanin Nanok and Pongsakorn Kanjanaboos
Crystals 2021, 11(5), 568; https://doi.org/10.3390/cryst11050568 - 20 May 2021
Cited by 4 | Viewed by 3126
Abstract
Dihydro-1,3,2H-benzoxazines (or benzoxazine monomers) are a class of compounds that have been widely utilized in many areas such as the production of the functional polymers and optoelectronic materials. The structure variety of the benzoxazines plays a vital role in their desired [...] Read more.
Dihydro-1,3,2H-benzoxazines (or benzoxazine monomers) are a class of compounds that have been widely utilized in many areas such as the production of the functional polymers and optoelectronic materials. The structure variety of the benzoxazines plays a vital role in their desired properties. The effort of synthesizing functionalized benzoxazines from bioresources is of interest for sustainable development. Herein, we report the synthesis of the novel benzoxazine monomer referred to as 3-(furan-2-ylmethyl)-6-methyl-3,4-dihydro-2H-benzo[e][1,3]oxazine or benzoxazine (I) from a one-pot Mannich reaction using p-cresol, paraformaldehyde, and furfurylamine (a bio-derived amine). An X-ray crystallographic study was performed at low temperature (100 K) to obtain the structural characteristics of the benzoxazine (I). The result reveals that the oxazine ring adopts a half chair conformation to locate all the members of the benzoxazine ring as planar as possible by employing the expansion of the bond angles within the ring. Apart from the structural parameters, the intermolecular interactions were also examined. It was found that the significant interactions within the crystal are C–H···N, C–H···O, and the C–H···π interactions. The C–H···N interactions link the benzoxazine (I) molecules into an infinite molecular chain, propagating along the [100] direction. Hirshfeld surfaces and their corresponding fingerprint plots were comprehensively analyzed to confirm and quantify the significance of these interactions. Moreover, the photophysical properties of the benzoxazine (I) were investigated in solvents with various polarities. The corresponding relations between the structural features, frontier molecular orbitals, and absorption-and-emission characteristics were proposed and explained according to the DFT and TD-DFT calculations. Full article
(This article belongs to the Special Issue Synthesis, Structure and Properties of Coordination Compounds with (Hetero)Aromatic Bridging Ligands)
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11 pages, 2326 KiB  
Article
Synthesis, Photophysical, and Computational Studies of a Bridged IrΙΙΙ-PtΙΙ Heterodimetallic Complex
by Si-Hai Wu, Dian-Xue Ma, Zhong-Liang Gong, Junjie Ma, Jiang-Yang Shao, Rong Yang and Yu-Wu Zhong
Crystals 2021, 11(3), 236; https://doi.org/10.3390/cryst11030236 - 26 Feb 2021
Cited by 2 | Viewed by 1799
Abstract
An IrIII-PtII heterodimetallic complex [(ppy)2Ir(dapz)PtCl2]Cl (4), together with the corresponding monometallic complexes [(dapz)PtCl2] (2) and [(ppy)2Ir(dapz)]Cl (3) was designed and prepared, where dapz is 2,5-di(N [...] Read more.
An IrIII-PtII heterodimetallic complex [(ppy)2Ir(dapz)PtCl2]Cl (4), together with the corresponding monometallic complexes [(dapz)PtCl2] (2) and [(ppy)2Ir(dapz)]Cl (3) was designed and prepared, where dapz is 2,5-di(N-methyl-N′-(pyrid-2-yl)amino)pyrazine and ppy is 2-phenylpyridine, respectively. Single-crystal X-ray analysis was carried out for complex 4, displaying the intermolecular Pt∙∙∙Pt and aromatic plane∙∙∙plane distances of 3.839 and 3.886 Å, respectively. The monometallic complex 2 exhibits a single emission maximum at 432 nm with a shorter excited-state lifetime (τ) of 6 ns, while complex 3 exhibits an emission band at 454 nm with a longer excited-state lifetime of 135 ns in CH3CN (N2-saturated) under ambient conditions. In contrast, the heterodimetallic complex 4 displays intriguing excitation wavelength-dependent dual singlet and triplet emissions. Theoretical calculations of the electronic structures and absorption spectra of these complexes were carried out to assist the interpretation of these experimental findings. Full article
(This article belongs to the Special Issue Synthesis, Structure and Properties of Coordination Compounds with (Hetero)Aromatic Bridging Ligands)
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18 pages, 3875 KiB  
Article
Unexpected Synthesis, Single-Crystal X-ray Structure, Anticancer Activity, and Molecular Docking Studies of Certain 2–((Imidazole/Benzimidazol–2–yl)thio)–1–arylethanones
by Tarfah Al-Warhi, Mohamed A. Said, Mahmoud A. El Hassab, Nada Aljaeed, Hazem A. Ghabour, Hadia Almahli, Wagdy M. Eldehna and Hatem A. Abdel-Aziz
Crystals 2020, 10(6), 446; https://doi.org/10.3390/cryst10060446 - 31 May 2020
Cited by 10 | Viewed by 3075
Abstract
In connection with our research program concerning development of novel effective benzimidazole-based anticancer candidates, herein we describe a new unexpected synthetic route to obtain a series of 2–((imidazole/benzimidazol2–yl)thio)1–arylethanones endowed with promising anti-breast cancer and Cyclin-dependent kinase 2 (CDK2) inhibitory activities. Contrary to expectations, [...] Read more.
In connection with our research program concerning development of novel effective benzimidazole-based anticancer candidates, herein we describe a new unexpected synthetic route to obtain a series of 2–((imidazole/benzimidazol2–yl)thio)1–arylethanones endowed with promising anti-breast cancer and Cyclin-dependent kinase 2 (CDK2) inhibitory activities. Contrary to expectations, products for the reaction of 2–mercaptoimidazole/benzimidazole 2a,b with β–keto esters 6a–c were unambiguously assigned as 2–((imidazol/benzimidazol2–yl)thio)1–arylethanones 10a–f based on NMR spectroscopy and single-crystal X-ray crystallographic analyses. In vitro anticancer activities for herein reported imidazole/benzimidazoles 10a–f were assessed through a cell-based assay against human breast cancer T4–7D and MCF–7 cell lines. Benzimidazoles 10d–f exerted better anti-proliferative action towards T4–7D and MCF–7 cell lines than their corresponding imidazole counterparts 10a–c. Furthermore, a molecular docking study suggested CDK2 kinase as a potential enzymatic target for benzimidazoles 10d–f, and investigated their possible binding pattern and interactions within CDK2 active site. Thereafter, benzimidazoles 10d–f were in vitro examined for their CDK2 inhibitory action, where they exerted good activity. Finally, several key ADME and druglikeness properties were predicted by the SwissADME online tool. Interestingly, benzimidazoles 10d–f were found to have no violations in all druglikeness rules (Veber, Lipinski, Ghose, Muegge, and Egan). In addition, they had neither PAINS nor structural alerts (Brenks). In conclusion, benzimidazoles 10d–f demonstrated not only a promising anticancer activities but also an acceptable ADME and physicochemical properties especially benzimidazole 10e. Full article
(This article belongs to the Special Issue Synthesis, Structure and Properties of Coordination Compounds with (Hetero)Aromatic Bridging Ligands)
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Review

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22 pages, 6895 KiB  
Review
Recent Advances of Near-Infrared (NIR) Emissive Metal Complexes Bridged by Ligands with N- and/or O-Donor Sites
by Jian-Xun Liu, Shi-Lin Mei, Xian-He Chen and Chang-Jiang Yao
Crystals 2021, 11(2), 155; https://doi.org/10.3390/cryst11020155 - 03 Feb 2021
Cited by 10 | Viewed by 3195
Abstract
Near-infrared (NIR) emissive metal complexes have shown potential applications in optical communication, chemosensors, bioimaging, and laser and organic light-emitting diodes (OLEDs) due to their structural tunability and luminescence stability. Among them, complexes with bridging ligands that exhibit unique emission behavior have attracted extensive [...] Read more.
Near-infrared (NIR) emissive metal complexes have shown potential applications in optical communication, chemosensors, bioimaging, and laser and organic light-emitting diodes (OLEDs) due to their structural tunability and luminescence stability. Among them, complexes with bridging ligands that exhibit unique emission behavior have attracted extensive interests in recent years. The target performance can be easily achieved by NIR light-emitting metal complexes with bridging ligands through molecular structure design. In this review, the luminescence mechanism and design strategies of NIR luminescent metal complexes with bridging ligands are described firstly, and then summarize the recent advance of NIR luminescent metal complexes with bridging ligands in the fields of electroluminescence and biosensing/bioimaging. Finally, the development trend of NIR luminescent metal complexes with bridging ligands are proposed, which shows an attractive prospect in the field of photophysical and photochemical materials. Full article
(This article belongs to the Special Issue Synthesis, Structure and Properties of Coordination Compounds with (Hetero)Aromatic Bridging Ligands)
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