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Endohedral Chemistry
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Endohedral Chemistry

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Molecular Structure".

Deadline for manuscript submissions: closed (1 May 2023) | Viewed by 7634

Special Issue Editor

Dr. Mirosław Jabłoński

E-Mail Website
Guest Editor
Faculty of Chemistry, Nicolaus Copernicus University in Toruń, Gagarina 7, 87-100 Toruń, Poland
Interests: charge-inverted hydrogen bonds; inter- and intramolecular interactions; methods of estimating the interaction energy of intramolecular interactions; steric effects; endohedral chemistry; substituent effects; QTAIM; computational chemistry
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Endohedral chemistry is associated with the wealth of complexes formed by a host molecule that encapsulates an atom, ion, other molecule, or a small cluster of such systems (guests). Thus, such complexes, denoted by the expression guest@host, are characterized by the fact that the guest is trapped in the molecular structure of the host, and the escape of a guest is either impossible or very difficult. Endohedral chemistry is an interesting branch of organic and organometallic chemistry for a number of reasons. First, because encapsulation leads to significant changes in the physico-chemical properties of the guest, which results from the shielding of the guest by the host molecule.

Most often, endohedral chemistry is associated with C60 fullerene, and now also with larger fullerenes and their various derivatives obtained either by a greater or lesser modification of the fullerene carbon shell or by adding various functional groups to it, or most often by both. Of course, the enormous popularity of endohedral fullerenes is due to the large trapping space, capable of trapping not only single atoms or ions, but also single molecules or their small clusters. Endohedral metallofullerenes (EMFs) are an extremely rapidly growing subgroup of endohedral complexes, characterized by the trapping of metal atom(s) or small metal-containing compounds. On the one hand due to their large size, and on the other hand due to the relatively well-known possibilities of their formation, endohedral fullerenes are mainly studied by experimental techniques. However, endohedral chemistry is obviously not only fullerene chemistry. The trapping capabilities of much smaller molecules such as cubane, adamantane, dodecahedrane, cryptophanes, and cyclophanes (e.g., superphane) have also been investigated. Theoretical research prevails in this field.

It is worth noting that endohedral chemistry is closely related to even broader inclusion chemistry, dealing with all sorts of systems in which the host molecule creates a cavity to trap the guest molecule, but not necessarily closing it.

The purpose of this Special Issue is to collect scientific papers, both experimental and theoretical, on various aspects of endohedral chemistry. Due to the relatively limited amount of theoretical research on this topic, theoretical articles are especially welcomed.

Dr. Miroslaw Jablonski
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. Molecules 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 2700 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

  • endohedral chemistry
  • cagey chemistry
  • inclusion chemistry
  • encapsulation
  • confinement
  • cavity
  • guest-host
  • fullerenes
  • metallofullerenes

Published Papers (5 papers)

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Research

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25 pages, 9225 KiB  
Article
The Ultrashort Spike–Ring Interaction in Substituted Iron Maiden Molecules
by Mirosław Jabłoński
Molecules 2023, 28(5), 2244; https://doi.org/10.3390/molecules28052244 - 28 Feb 2023
Cited by 1 | Viewed by 1451
Abstract
The in forms of molecular iron maidens are known for their unique ultrashort interaction between the apical hydrogen atom or its small substituent and the surface of the benzene ring. It is generally believed that this forced ultrashort X⋯π contact is [...] Read more.
The in forms of molecular iron maidens are known for their unique ultrashort interaction between the apical hydrogen atom or its small substituent and the surface of the benzene ring. It is generally believed that this forced ultrashort X⋯π contact is associated with high steric hindrance, which is responsible for specific properties of iron maiden molecules. The main aim of this article is to investigate the influence of significant charge enrichment or depletion of the benzene ring on the characteristics of the ultrashort C-X⋯π contact in iron maiden molecules. For this purpose, three strongly electron-donating (-NH2) or strongly electron-withdrawing (-CN) groups were inserted into the benzene ring of in-[34,10][7]metacyclophane and its halogenated (X = F, Cl, Br) derivatives. It is shown that, despite such extremely electron-donating or electron-accepting properties, the considered iron maiden molecules surprisingly reveal quite high resistance to changes in electronic properties. Full article
(This article belongs to the Special Issue Endohedral Chemistry)
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11 pages, 6173 KiB  
Article
Mn2 Dimers Encapsulated in Silicon Cages: A Complex Challenge to MC-SCF Theory
by Vaibhav Khanna and John Ewart McGrady
Molecules 2022, 27(21), 7544; https://doi.org/10.3390/molecules27217544 - 03 Nov 2022
Cited by 2 | Viewed by 1241
Abstract
MC-SCF wavefunctions for three endohedral Mn/Si clusters, Mn2Si10, Mn2Si12, and [Mn2Si13]+, show evidence for strong static correlation, both in the Mn-Si bonds (‘in–out correlation’) and between the two Mn [...] Read more.
MC-SCF wavefunctions for three endohedral Mn/Si clusters, Mn2Si10, Mn2Si12, and [Mn2Si13]+, show evidence for strong static correlation, both in the Mn-Si bonds (‘in–out correlation’) and between the two Mn centers (‘up–down correlation’). We use both Restricted and Generalized Active Spaces (RAS and GAS) to place constraints on the configurations included in the trial wavefunction, showing that, particularly in the high-symmetry cases, the GAS approach captures more of the static correlation. The important correlating pairs are similar across the series, indicating that the electronic structure of the endohedral Mn2 unit is, to a first approximation, independent of the size of the silicon cage in which it is embedded. Full article
(This article belongs to the Special Issue Endohedral Chemistry)
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Review

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16 pages, 363 KiB  
Review
Electronic Structure Calculations on Endohedral Complexes of Fullerenes: Reminiscences and Prospects
by Jerzy Cioslowski
Molecules 2023, 28(3), 1384; https://doi.org/10.3390/molecules28031384 - 01 Feb 2023
Cited by 2 | Viewed by 1367
Abstract
The history of electronic structure calculations on the endohedral complexes of fullerenes is reviewed. First, the long road to the isolation of new allotropes of carbon that commenced with the seminal organic syntheses involving simple inorganic substrates is discussed. Next, the focus is [...] Read more.
The history of electronic structure calculations on the endohedral complexes of fullerenes is reviewed. First, the long road to the isolation of new allotropes of carbon that commenced with the seminal organic syntheses involving simple inorganic substrates is discussed. Next, the focus is switched to author’s involvement with fullerene research that has led to the in silico discovery of endohedral complexes. The predictions of these pioneering theoretical studies are juxtaposed against the data afforded by subsequent experimental developments. The successes and failures of the old and modern quantum-chemical calculations on endohedral complexes are summarized and their remaining deficiencies requiring further attention are identified. Full article
(This article belongs to the Special Issue Endohedral Chemistry)
20 pages, 7163 KiB  
Review
A Review of Crystalline Multibridged Cyclophane Cages: Synthesis, Their Conformational Behavior, and Properties
by Xing-Xing Zhang, Jian Li and Yun-Yin Niu
Molecules 2022, 27(20), 7083; https://doi.org/10.3390/molecules27207083 - 20 Oct 2022
Cited by 6 | Viewed by 1498
Abstract
This paper reviews the most stable conformation of crystalline three-dimensional cyclophane (CP) achieved by self-assembling based on changing the type of aromatic compound or regulating the type and number of bridging groups. [3n]cyclophanes (CPs) were reported to form supramolecular compounds with [...] Read more.
This paper reviews the most stable conformation of crystalline three-dimensional cyclophane (CP) achieved by self-assembling based on changing the type of aromatic compound or regulating the type and number of bridging groups. [3n]cyclophanes (CPs) were reported to form supramolecular compounds with bind organic, inorganic anions, or neutral molecules selectively. [3n]cyclophanes ([3n]CPs) have stronger donor capability relative to compound [2n]cyclophanes ([2n]CPs), and it is expected to be a new type of electron donor for the progress of fresh electron conductive materials. The synthesis, conformational behavior, and properties of crystalline multi-bridge rings are summarized and discussed. Full article
(This article belongs to the Special Issue Endohedral Chemistry)
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Other

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18 pages, 2089 KiB  
Viewpoint
Determining Repulsion in Cyclophane Cages
by Mirosław Jabłoński
Molecules 2022, 27(13), 3969; https://doi.org/10.3390/molecules27133969 - 21 Jun 2022
Cited by 5 | Viewed by 1447
Abstract
Superphane, i.e., [2.2.2.2.2.2](1,2,3,4,5,6)cyclophane, is a very convenient molecule in studying the nature of guest⋯host interactions in endohedral complexes. Nevertheless, the presence of as many as six ethylene bridges in the superphane molecule makes it practically impossible for the trapped entity to escape out [...] Read more.
Superphane, i.e., [2.2.2.2.2.2](1,2,3,4,5,6)cyclophane, is a very convenient molecule in studying the nature of guest⋯host interactions in endohedral complexes. Nevertheless, the presence of as many as six ethylene bridges in the superphane molecule makes it practically impossible for the trapped entity to escape out of the superphane cage. Thus, in this article, I have implemented the idea of using the superphane derivatives with a reduced number of ethylene linkers, which leads to the [2n] cyclophanes where n<6. Seven such cyclophanes are then allowed to form endohedral complexes with noble gas (Ng) atoms (He, Ne, Ar, Kr). It is shown that in the vast majority of cases, the initially trapped Ng atom spontaneously escapes from the cyclophane cage, creating an exohedral complex. This is the best proof that the Ng⋯cyclophane interaction in endohedral complexes is indeed highly repulsive, i.e., destabilizing. Apart from the ‘sealed’ superphane molecule, endohedral complexes are only formed in the case of the smallest He atom. However, it has been shown that in these cases, the Ng⋯cyclophane interaction inside the cyclophane cage is nonbonding, i.e., repulsive. This highly energetically unfavorable effect causes the cyclophane molecule to ‘swell’. Full article
(This article belongs to the Special Issue Endohedral Chemistry)
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