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Crystals
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Advances of Carborane Compounds
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Advances of Carborane Compounds

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

Deadline for manuscript submissions: closed (30 September 2022) | Viewed by 10283

Special Issue Editor

Dr. Simon Duttwyler

E-Mail Website
Guest Editor
Department of Chemistry, Zhejiang University, Hangzhou 310027, China
Interests: boron clusters; carboranes; dodecaborate; B–H activation; synthetic methodology

Special Issue Information

Dear Colleagues,

Crystals (ISSN 2073-4352, https://0-www-mdpi-com.brum.beds.ac.uk/journal/crystals), published by MDPI, intends to create a Special Issue entitled "Advances of Carborane Compounds". It is my pleasure to act as a guest editor for this issue. I would be delighted if you agreed to contribute a communication, paper, or focus review to this Special Issue. In the following, some information is provided that you may find useful in your consideration of this invitation.

The times when carboranes were considered laboratory curiosities are long gone! Boron, in contrast to its neighbor carbon, prefers to form cluster motifs, reflected in the numerous forms of the pure element, which feature B12 icosahedra. When paired with other elements, polyhedral boranes show a compelling structural variety. Carboranes, such as carbon-containing closo or nido cages, and also metallacarboranes, have found applications in many fields. To name a few: Coordination chemistry, study of reactive species, catalysis, supramolecular chemistry, luminescent molecules, materials science, and medicinal chemistry.

This Special Issue of Crystals will comprise fundamental and synthetic aspects of carboranes along with their multifaceted applications as single molecules and polymers. This collection of papers will certainly be of high interest to a broad audience.

Dr. Simon Duttwyler
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. 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

  • boron clusters
  • polyhedral boranes
  • carboranes
  • metallacarboranes
  • transition metal boron complexes
  • coordination compounds
  • luminescence
  • crystal engineering
  • liquid crystals and ionic liquids
  • boron-based materials
  • medicinal chemistry

Published Papers (6 papers)

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Research

13 pages, 5483 KiB  
Article
Crystal Structure, Raman Spectrum and Tl+ Lone-Pair Luminescence of Thallium(I) Dodecahydro-Monocarba-closo-Dodecaborate Tl[CB11H12]
by Kevin U. Bareiß, David Enseling, Thomas Jüstel and Thomas Schleid
Crystals 2022, 12(12), 1840; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst12121840 - 16 Dec 2022
Viewed by 1242
Abstract
Tl[CB11H12] was prepared with a reaction of Tl2[CO3] with the acid of the monocarba-closo-dodecaborate anion (H3O)[CB11H12] in aqueous solution as prismatic colorless single crystals by isothermal evaporation [...] Read more.
Tl[CB11H12] was prepared with a reaction of Tl2[CO3] with the acid of the monocarba-closo-dodecaborate anion (H3O)[CB11H12] in aqueous solution as prismatic colorless single crystals by isothermal evaporation from the clear brine. It crystallizes in a monoclinic primitive structure with the space group P21/c (a = 685.64(3) pm, b = 1978.21(9) pm, c = 1006.89(5) pm, β = 132.918(3)° for Z = 4), which can be derived from the halite-type arrangement if the closo-carbaborate cages are considered as spheres. Due to the different atoms in the [CB11H12]− anion, Tl[CB11H12] features interesting C–Hδ+ ∙∙∙ δ−H–B interactions near to non-classical hydrogen bridges (“dihydrogen bonds”) and exhibits considerably different luminescence properties compared to regular closo-hydroborates, such as Tl2[B10H10], Tl2[B12H12] and Tl3Cl[B12H12]. Tl[CB11H12] shows strong photoluminescence (PL) at 390 nm, while the excitation bands for this broad band are located at 245 and 280 nm. It is caused by an interconfigurational [Xe]4f145d106s2 (3P1) to [Xe]4f145d106s16p1 (1S0) transition, which is also known as lone-pair luminescence. The quantum yield is rather low (<10 %), which is likely caused by the rather large Stokes shift. In addition, temperature-dependent emission spectra were recorded to determine the thermal quenching curve and the respective quenching temperature. Full article
(This article belongs to the Special Issue Advances of Carborane Compounds)
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7 pages, 1230 KiB  
Article
A Simple and Efficient Way to Directly Synthesize Unsolvated Alkali Metal (M = Na, K) Salts of [CB11H12]−
by Hui Han, Ying-Ying Wang, Xing-Chao Yu, Yan-Na Ma and Xuenian Chen
Crystals 2022, 12(10), 1339; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst12101339 - 22 Sep 2022
Cited by 2 | Viewed by 1530
Abstract
Alkali metal (M = Na, K) salts of the [CB11H12]− anion have attracted increasing attention in many fields such as catalysis and all-solid-state batteries. However, tedious and low-yielding synthetic methods have seriously limited their application in these fields. [...] Read more.
Alkali metal (M = Na, K) salts of the [CB11H12]− anion have attracted increasing attention in many fields such as catalysis and all-solid-state batteries. However, tedious and low-yielding synthetic methods have seriously limited their application in these fields. We developed a facile method for the direct synthesis of the unsolvated potassium and sodium salts of the [CB11H12]− anion in 66% and 68% yields, respectively, by reactions of Na[B11H14] with NaH/NaHMDS (sodium bis(trimethylsilyl)amide), CF3SiMe3 in THF and K[B11H14] with KH, CF3SiMe3 in DME. This method avoids the exchange of cation and significantly simplifies the reaction setup, thus enabling convenient large-scale synthesis. It is believed that this method will support further application of Na[CB11H12] and K[CB11H12] as solid electrolytes for an all-solid-state battery. Full article
(This article belongs to the Special Issue Advances of Carborane Compounds)
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12 pages, 2073 KiB  
Communication
Synthesis, Crystal Structure, and Some Transformations of 9,12-Dichloro-ortho-Carborane
by Sergey A. Anufriev, Sergey V. Timofeev, Olga B. Zhidkova, Kyrill Yu. Suponitsky and Igor B. Sivaev
Crystals 2022, 12(9), 1251; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst12091251 - 02 Sep 2022
Cited by 7 | Viewed by 1532
Abstract
Reaction of ortho-carborane with anhydrous AlCl3 in chloroform results in a mixture of 9-chloro, 9,12-dichloro, and 8,9,12-trichloro derivatives with 9,12-dichloro-ortho-carborane being the main product. Molecular crystal structure of 9,12-dichloro-ortho-carborane was determined by the single crystal X-ray diffraction. [...] Read more.
Reaction of ortho-carborane with anhydrous AlCl3 in chloroform results in a mixture of 9-chloro, 9,12-dichloro, and 8,9,12-trichloro derivatives with 9,12-dichloro-ortho-carborane being the main product. Molecular crystal structure of 9,12-dichloro-ortho-carborane was determined by the single crystal X-ray diffraction. The crystal structure of 9,12-Cl2-1,2-C2B10H10 appeared to be nearly isostructural to 9,12-dibromo-ortho-carborane: the crystal packing is built of layers in which molecules are connected via weak hydrogen and halogen bonds. A synthetic scheme for preparation of the hexachloro derivative of cobalt bis(dicarbollide) Cs[8,8′,9,9′,12,12′-Cl6-3,3′-Co(1,2-C2B9H8)2] from 9,12-dichloro-ortho-carborane has been proposed. Full article
(This article belongs to the Special Issue Advances of Carborane Compounds)
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15 pages, 3764 KiB  
Article
Microstructure and Anisotropic Order Parameter of Boron-Doped Nanocrystalline Diamond Films
by Somnath Bhattacharyya
Crystals 2022, 12(8), 1031; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst12081031 - 25 Jul 2022
Viewed by 1411
Abstract
Unconventional superconductivity in heavily boron-doped nanocrystalline diamond films (HBDDF) produced a significant amount of interest. However, the exact pairing mechanism has not been understood due to a lack of understanding of crystal symmetry, which is broken at the grain boundaries. The superconducting order [...] Read more.
Unconventional superconductivity in heavily boron-doped nanocrystalline diamond films (HBDDF) produced a significant amount of interest. However, the exact pairing mechanism has not been understood due to a lack of understanding of crystal symmetry, which is broken at the grain boundaries. The superconducting order parameter (Δ) of HBDDF is believed to be anisotropic since boron atoms form a complex structure with carbon and introduce spin-orbit coupling to the diamond system. From ultra-high resolution transmission electron microscopy, the internal symmetry of the grain boundary structure of HBDDF is revealed, which can explain these films’ unconventional superconducting transport features. Here, we show the signature of the anisotropic Δ in HBDDF by breaking the structural symmetry in a layered microstructure, enabling a Rashba-type spin-orbit coupling. The superlattice-like structure in diamond describes a modulation that explains strong insulator peak features observed in temperature-dependent resistance, a transition of the magnetic field-dependent resistance, and their oscillatory, as well as angle-dependent, features. Overall, the interface states of the diamond films can be explained by the well-known Shockley model describing the layers connected by vortex-like structures, hence forming a topologically protected system. Full article
(This article belongs to the Special Issue Advances of Carborane Compounds)
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11 pages, 2327 KiB  
Article
Conformation-Dependent Electron Donation of Nido-Carborane Substituents and Its Influence on Phosphorescence of Tris(2,2′-bipyridyl)ruthenium(II) Complex
by Kyoya Uemura, Kazuo Tanaka and Yoshiki Chujo
Crystals 2022, 12(5), 688; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst12050688 - 11 May 2022
Cited by 6 | Viewed by 1918
Abstract
In this work, we report the synthesis of the nido-carborane-substituted ruthenium complexes and the substituent effects of nido-carboranes on the optical properties. Initially, from the optical measurements, it is shown that deep-red phosphorescence was obtained from the synthesized molecule, and the [...] Read more.
In this work, we report the synthesis of the nido-carborane-substituted ruthenium complexes and the substituent effects of nido-carboranes on the optical properties. Initially, from the optical measurements, it is shown that deep-red phosphorescence was obtained from the synthesized molecule, and the phosphorescent quantum yields were significantly improved by loading onto a polyethylene glycol film. This result represents that nido-carborane can work as a strong electron donor and should be an effective unit for enhancing the solid-state phosphorescence of ruthenium complexes. Further, it is suggested that the electron-donating properties of the nido-carborane units and subsequently the optical properties can be tuned by controlling the conformation of the nido-carborane units with the steric substituents. We demonstrate in this study the potential of nido-carborane as a building block for constructing optical materials as well as fundamental information regarding electronic interactions with π-conjugated systems. Full article
(This article belongs to the Special Issue Advances of Carborane Compounds)
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12 pages, 1574 KiB  
Article
The Effect of an External Electric Field on the Electronic Properties of Defective CBN Nanotubes: A Density Functional Theory Approach
by Saed Salman, Najeh Rekik, Alaaedeen Abuzir, Adil Alshoaibi and Jamal Suleiman
Crystals 2022, 12(3), 321; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst12030321 - 25 Feb 2022
Cited by 7 | Viewed by 1905
Abstract
We investigated the effects of applying an external electric field on the electronic properties of Stone-Wales (SW) defective carbon-boron-nitride nanotubes (CBN) using first principles calculations. The defective CBN nanotubes were modeled by introducing Stone–Wales defects in the boron-nitride segment (BN-SW), the carbon segment [...] Read more.
We investigated the effects of applying an external electric field on the electronic properties of Stone-Wales (SW) defective carbon-boron-nitride nanotubes (CBN) using first principles calculations. The defective CBN nanotubes were modeled by introducing Stone–Wales defects in the boron-nitride segment (BN-SW), the carbon segment (C-SW), and the carbon-boron-nitride interface segment (CBN-SW). Initially, we studied the formation energies and the structural stability for all models. As a result of adding the SW defects, the calculated bandgap values of the C-SW and CBN-SW models showed significant changes compared to the pristine CBN nanotube. Meanwhile, the BN-SW model showed a slight bandgap change because of the strong covalent bonding between the boron and nitrogen atoms. Applying a transverse electric field induced a fast bandgap closing response in all models, indicating a rapid semiconductor-to-metal phase transition. The defective C-SW and CBN-SW models demonstrated unique bandgap closing patterns in response to applied transverse and longitudinal electric fields, while pristine and BN-SW models had similar bandgap responses. Full article
(This article belongs to the Special Issue Advances of Carborane Compounds)
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