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Noncovalent Interactions: A Useful Tool for Crystal Design
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Noncovalent Interactions: A Useful Tool for Crystal Design

A special issue of Molecules (ISSN 1420-3049).

Deadline for manuscript submissions: closed (30 September 2018) | Viewed by 14627

Special Issue Editor

Dr. Jorge Echeverría

E-Mail Website
Guest Editor
Departament de Química Inorgànica i Orgànica and Institut de Química Teòrica i Computacional IQTC-UB, Universitat de Barcelona, Martí i Franquès 1-11, 08028 Barcelona, Spain
Interests: supramolecular chemistry; noncovalent interactions; ab initio calculations; crystal design; bond theory; molecular devices; surface chemistry

Special Issue Information

Dear Colleagues,

Noncovalent interactions have attracted increasing interest in recent years due to their primary role in a great variety of chemical and biological processes. Beyond classical hydrogen bonds, many other interactions have been described to date. Dihydrogen bonding, π-hole bonds, halogen bonding, π/π stacking or cation and anion-π are just a few examples of the great effort made by chemists to understand and rationalize intermolecular associations. Computational chemistry and the access to structural databases with thousands of references have been fundamental tools for the development of the field. Moreover, the use of noncovalent interactions to design new molecules, materials and crystals is becoming more and more popular.

This Special Issue aims at directing attention to the use of noncovalent interactions as a tool in supramolecular chemistry and crystal engineering. Hence, you are kindly invited to submit original research papers, both experimental and theoretical, involving applications and recent advancements in the field.

Dr. Jorge Echeverría
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

  • supramolecular chemistry

  • intermolecular interactions

  • noncovalent interactions

  • database analysis

  • crystal engineering

  • ab initio calculations

Published Papers (4 papers)

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Research

19 pages, 7496 KiB  
Article
Halogen and Hydrogen Bonding Interplay in the Crystal Packing of Halometallocenes
by Karina Shimizu and João Ferreira da Silva
Molecules 2018, 23(11), 2959; https://doi.org/10.3390/molecules23112959 - 13 Nov 2018
Cited by 17 | Viewed by 3662
Abstract
This paper focuses in the influence of halogen atoms in the design and structural control of the crystal packing of Group VIII halogenated metallocenes. The study is based on the present knowledge on new types of intermolecular contacts such as halogen (X⋯X, C-X⋯H, [...] Read more.
This paper focuses in the influence of halogen atoms in the design and structural control of the crystal packing of Group VIII halogenated metallocenes. The study is based on the present knowledge on new types of intermolecular contacts such as halogen (X⋯X, C-X⋯H, C-X⋯π), π⋯π, and C-H⋯π interactions. The presence of novel C-H⋯M interactions is also discussed. Crystal packings are analysed after database search on this family of compounds. Results are supported by ab initio calculations on electrostatic charge distributions; Hirshfeld analysis is also used to predict the types of contacts to be expected in the molecules. Special attention is given to the competition among hydrogen and halogen interactions, mainly its influence on the nature and geometric orientations of the different supramolecular motifs. Supramolecular arrangements of halogenated metallocenes and Group IV di-halogenated bent metallocenes are also compared and discussed. Analysis supports halogen bonds as the predominant interactions in defining the crystal packing of bromine and iodine 1,1′-halometallocenes. Full article
(This article belongs to the Special Issue Noncovalent Interactions: A Useful Tool for Crystal Design)
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15 pages, 3225 KiB  
Article
Understanding the Molecule-Electrode Interface for Molecular Spintronic Devices: A Computational and Experimental Study
by Lidia Rosado Piquer, Raquel Royo Sánchez, E. Carolina Sañudo and Jorge Echeverría
Molecules 2018, 23(6), 1441; https://doi.org/10.3390/molecules23061441 - 13 Jun 2018
Cited by 6 | Viewed by 3217
Abstract
A triple-decker SYML-Dy2 single-molecule magnet (SMM) was synthetized and grafted onto the surface of iron oxide nanoparticles (IO-NPs) coated by an oleic acid monolayer. The magnetism of the SYML-Dy2 complex, and the hybrid system, NP-Dy2, were studied by a superconducting quantum interference device [...] Read more.
A triple-decker SYML-Dy2 single-molecule magnet (SMM) was synthetized and grafted onto the surface of iron oxide nanoparticles (IO-NPs) coated by an oleic acid monolayer. The magnetism of the SYML-Dy2 complex, and the hybrid system, NP-Dy2, were studied by a superconducting quantum interference device (SQUID). Density functional theory (DFT) calculations were carried out to study both the energetics of the interaction between SYML-Dy2 complex to the organic capping, and the assembly presented by the oleic acid chains. Full article
(This article belongs to the Special Issue Noncovalent Interactions: A Useful Tool for Crystal Design)
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11 pages, 2705 KiB  
Article
Chalcogen ‘like-like’ Interactions Involving Trisulphide and Triselenide Compounds: A Combined CSD and Ab Initio Study
by Antonio Bauzá and Antonio Frontera
Molecules 2018, 23(3), 699; https://doi.org/10.3390/molecules23030699 - 19 Mar 2018
Cited by 20 | Viewed by 3884
Abstract
In this manuscript, we combined a search in the Cambridge Structural Database (CSD) and ab initio calculations (RI-MP2/def2-TZVPD level of theory) to analyze the ability of trisulphide and triselenide moieties to establish chalcogen ‘like-like’ interactions. A preliminary CSD inspection revealed two predominant structural [...] Read more.
In this manuscript, we combined a search in the Cambridge Structural Database (CSD) and ab initio calculations (RI-MP2/def2-TZVPD level of theory) to analyze the ability of trisulphide and triselenide moieties to establish chalcogen ‘like-like’ interactions. A preliminary CSD inspection revealed two predominant structural patterns, depending on the anti or syn conformation adopted by the substituents of the S3/Se3 bridge, leading to bifurcated or double chalcogen bonding interactions, respectively. In order to analyze these two relevant structural motifs we have used a series of S and Se derivatives Ch3X2 (Ch = S and Se and X = H, F, CN, and CF3) which act as both electron donor (using the lone pairs) and acceptor (using the σ-holes) entities. Besides, we have carried out “atoms in molecules” (AIM) and natural bonding orbital (NBO) analyses to further describe and characterize the chalcogen bonding interactions described herein. As far as we know, chalcogen···chalcogen interactions involving trichalconides (S3/Se3) have not been previously described in literature a may be of great importance in the preparation and characterization of new solids based on this subclass of σ-hole bonding. Full article
(This article belongs to the Special Issue Noncovalent Interactions: A Useful Tool for Crystal Design)
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9 pages, 2329 KiB  
Article
Network Formation via Anion Coordination: Crystal Structures Based on the Interplay of Non-Covalent Interactions
by Matteo Savastano, Carla Bazzicalupi, Palma Mariani and Antonio Bianchi
Molecules 2018, 23(3), 572; https://doi.org/10.3390/molecules23030572 - 03 Mar 2018
Cited by 11 | Viewed by 3337
Abstract
We describe the synthesis and the structural characterization of new H2L(CF3CO2)2 (1) and H2L(Ph2PO4)2 (2) compounds containing the diprotonated form (H2L2+) [...] Read more.
We describe the synthesis and the structural characterization of new H2L(CF3CO2)2 (1) and H2L(Ph2PO4)2 (2) compounds containing the diprotonated form (H2L2+) of the tetrazine-based molecule 3,6-di(pyridin-4-yl)-1,2,4,5-tetrazine. X-ray diffraction (XRD) analysis of single crystals of these compounds showed that H2L2+ displays similar binding properties toward both anions when salt bridge interactions are taken into account. Nevertheless, the different shapes, sizes and functionalities of trifluoroacetate and diphenyl phosphate anions define quite different organization patterns leading to the peculiar crystal lattices of 1 and 2. These three-dimensional (3D) architectures are self-assembled by a variety of non-covalent forces, among which prominent roles are played by fluorine–π (in 1) and anion–π (in 2) interactions. Full article
(This article belongs to the Special Issue Noncovalent Interactions: A Useful Tool for Crystal Design)
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