Special Issue "Chalcogen Bonding in Crystalline and Catalyst Materials"

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Interactions in Crystal Structures".

Deadline for manuscript submissions: closed (10 April 2018)

Special Issue Editors

Guest Editor
Dr. Kamran T. Mahmudov

Centro de Quimica Estrutural at Instituto Superior Tecnico, Lisbon, Portugal
Website | E-Mail
Interests: noncovalent interactions; synthesis; catalysis; design of materials
Guest Editor
Prof. Dr. Armando J. L. Pombeiro

Centro de Quimica Estrutural at Instituto Superior Tecnico, Lisbon, Portugal
Website | E-Mail
Phone: +351 21 8419237
Fax: +351 21 8464455
Interests: coordination chemistry; oxidation catalysis; electrocatalysis; alkane functionalization; carboxylation; C-C coupling; non-covalent interactions in synthesis

Special Issue Information

Dear Colleagues,

Chalcogen bonding is a novel type of noncovalent interaction in which a covalently bonded chalcogen has one or more region(s) of positive electrostatic potential and acts as an electrophilic species towards a nucleophilic (negative) region(s) in another, or in the same, molecule. Directionality, strength, tunability, hydrophobicity, variable donor atom dimension and multiplicity are unique characters of the chalcogen bond, which allow the interaction to develop as a tool in the synthesis, catalysis and design of new compounds and materials. The importance of chalcogen bonding in these domains, as well as in biological systems, is well recognized and continues to increase. The goal of this forthcoming Special Issue, entitled ''Chalcogen Bonding in Crystalline and Catalyst Materials'', is intended to present an overview of the current activity in these fields. 

It is our pleasure to invite you to submit a manuscript for this Special Issue; communications, regular articles, as well as reviews, are all welcome.

Dr. Kamran T. Mahmudov  
Prof. Dr. Armando J. L. Pombeiro
Guest Editors

Manuscript Submission Information

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Keywords

  • Noncovalent interactions
  • Chalcogen bonding
  • Crystal engineering
  • Noncovalent catalysis
  • Cooperative effect

Published Papers (3 papers)

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Research

Open AccessArticle Pseudo-Bifurcated Chalcogen Bond in Crystal Engineering
Crystals 2018, 8(4), 163; https://doi.org/10.3390/cryst8040163
Received: 2 March 2018 / Revised: 2 April 2018 / Accepted: 6 April 2018 / Published: 9 April 2018
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Abstract
The concept of pseudo-bifurcated chalcogen bond has been proposed for the first time in this paper. It was found that the anticooperative effects between two chalcogen bonds of the pseudo-bifurcated chalcogen bond are not very large as compared to those of the true
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The concept of pseudo-bifurcated chalcogen bond has been proposed for the first time in this paper. It was found that the anticooperative effects between two chalcogen bonds of the pseudo-bifurcated chalcogen bond are not very large as compared to those of the true bifurcated noncovalent bond. According to the nature of pseudo-bifurcated chalcogen bond, we designed some strong pseudo-bifurcated chalcogen bond synthons. The binding energy of the strongest pseudo-bifurcated chalcogen bond attains about 27 kcal/mol. These strong pseudo-bifurcated chalcogen bond synthons have great potential as building blocks in crystal engineering. Full article
(This article belongs to the Special Issue Chalcogen Bonding in Crystalline and Catalyst Materials)
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Graphical abstract

Open AccessArticle Intra-/Intermolecular Bifurcated Chalcogen Bonding in Crystal Structure of Thiazole/Thiadiazole Derived Binuclear (Diaminocarbene)PdII Complexes
Crystals 2018, 8(3), 112; https://doi.org/10.3390/cryst8030112
Received: 26 January 2018 / Revised: 14 February 2018 / Accepted: 24 February 2018 / Published: 27 February 2018
Cited by 3 | PDF Full-text (3401 KB) | HTML Full-text | XML Full-text
Abstract
The coupling of cis-[PdCl2(CNXyl)2] (Xyl = 2,6-Me2C6H3) with 4-phenylthiazol-2-amine in molar ratio 2:3 at RT in CH2Cl2 leads to binuclear (diaminocarbene)PdII complex 3c. The complex was characterized by HRESI+-MS, 1H NMR spectroscopy, and its structure was elucidated by single-crystal XRD. Inspection of
[...] Read more.
The coupling of cis-[PdCl2(CNXyl)2] (Xyl = 2,6-Me2C6H3) with 4-phenylthiazol-2-amine in molar ratio 2:3 at RT in CH2Cl2 leads to binuclear (diaminocarbene)PdII complex 3c. The complex was characterized by HRESI+-MS, 1H NMR spectroscopy, and its structure was elucidated by single-crystal XRD. Inspection of the XRD data for 3c and for three relevant earlier obtained thiazole/thiadiazole derived binuclear diaminocarbene complexes (3a EYOVIZ; 3b: EYOWAS; 3d: EYOVOF) suggests that the structures of all these species exhibit intra-/intermolecular bifurcated chalcogen bonding (BCB). The obtained data indicate the presence of intramolecular S•••Cl chalcogen bonds in all of the structures, whereas varying of substituent in the 4th and 5th positions of the thiazaheterocyclic fragment leads to changes of the intermolecular chalcogen bonding type, viz. S•••π in 3a,b, S•••S in 3c, and S•••O in 3d. At the same time, the change of heterocyclic system (from 1,3-thiazole to 1,3,4-thiadiazole) does not affect the pattern of non-covalent interactions. Presence of such intermolecular chalcogen bonding leads to the formation of one-dimensional (1D) polymeric chains (for 3a,b), dimeric associates (for 3c), or the fixation of an acetone molecule in the hollow between two diaminocarbene complexes (for 3d) in the solid state. The Hirshfeld surface analysis for the studied X-ray structures estimated the contributions of intermolecular chalcogen bonds in crystal packing of 3ad: S•••π (3a: 2.4%; 3b: 2.4%), S•••S (3c: less 1%), S•••O (3d: less 1%). The additionally performed DFT calculations, followed by the topological analysis of the electron density distribution within the framework of Bader’s theory (AIM method), confirm the presence of intra-/intermolecular BCB S•••Cl/S•••S in dimer of 3c taken as a model system (solid state geometry). The AIM analysis demonstrates the presence of appropriate bond critical points for these interactions and defines their strength from 0.9 to 2.8 kcal/mol indicating their attractive nature. Full article
(This article belongs to the Special Issue Chalcogen Bonding in Crystalline and Catalyst Materials)
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Graphical abstract

Open AccessCommunication Tetrel, Chalcogen, and Charge-Assisted Hydrogen Bonds in 2-((2-Carboxy-1-(substituted)-2-hydroxyethyl)thio) Pyridin-1-ium Chlorides
Crystals 2017, 7(11), 327; https://doi.org/10.3390/cryst7110327
Received: 9 October 2017 / Revised: 24 October 2017 / Accepted: 26 October 2017 / Published: 28 October 2017
Cited by 1 | PDF Full-text (5171 KB) | HTML Full-text | XML Full-text
Abstract
Reaction of 2-chloro-2-(diethoxymethyl)-3-substitutedoxirane or 1-chloro-1-(substituted) -3,3-diethoxypropan-2-one with pyridine-2-thiol in EtOH at 25 °C yields 3-(diethoxymethyl)-3-hydroxy-2-substituted-2,3-dihydrothiazolo[3,2-a]pyridin-4-ium chlorides, which subsequently, in MeCN at 85°C, transforms into ring-opening products, 2-((2-carboxy-1-(substituted) -2-hydroxyethyl)thio)pyridin-1-ium chlorides. The tetrel (C···O) and chalcogen (S···O) bonds are found in the structures of 5
[...] Read more.
Reaction of 2-chloro-2-(diethoxymethyl)-3-substitutedoxirane or 1-chloro-1-(substituted) -3,3-diethoxypropan-2-one with pyridine-2-thiol in EtOH at 25 °C yields 3-(diethoxymethyl)-3-hydroxy-2-substituted-2,3-dihydrothiazolo[3,2-a]pyridin-4-ium chlorides, which subsequently, in MeCN at 85°C, transforms into ring-opening products, 2-((2-carboxy-1-(substituted) -2-hydroxyethyl)thio)pyridin-1-ium chlorides. The tetrel (C···O) and chalcogen (S···O) bonds are found in the structures of 5 and 6, respectively. Compound 6 is also present in halogen bonding with a short O···Cl distance (3.067 Å). Both molecules are stabilized in crystal by tetrel, chalcogen, and multiple charge-assisted hydrogen bonds. Full article
(This article belongs to the Special Issue Chalcogen Bonding in Crystalline and Catalyst Materials)
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