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Inorganics
Special Issues
Novel Non-Covalent Interactions
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Novel Non-Covalent Interactions

A special issue of Inorganics (ISSN 2304-6740). This special issue belongs to the section "Coordination Chemistry".

Deadline for manuscript submissions: closed (15 December 2019) | Viewed by 21531

Special Issue Editor

Dr. Tiddo J. Mooibroek

E-Mail Website
Guest Editor
Van’t Hoff Institute for Molecular Sciences, University of Amsterdam, Amsterdam, The Netherlands
Interests: non-covalent interaction; intermolecular interaction; intramolecular interaction; σ-hole interaction; π-hole interaction; directionality; predictability; crystal structure

Special Issue Information

Dear Colleagues,

Classical non-covalent interactions, such as hydrogen bonding and π-π stacking interactions, are widely exploited in fields as diverse as crystal engineering, supramolecular chemistry and molecular biology. It is indeed well-known that molecular binding, aggregation, crystal packing and conformer stability are largely determined by such forces. Advances in computational, analytical and synthetic methodologies have allowed for the recent flourishing of inquiries into the nature and applicability of all types of non-covalent interactions. This has led to the identification of halogen bonding and anion-π interactions, and more generally to σ-hole and π-hole interactions. Such newly studied interactions are often relatively weak, yet it is by now well-known that even weak interactions can be structurally and/or functionally relevant. This Special Issue of Inorganics aims at celebrating these recent insights with articles where novel non-covalent interactions are studied and/or used in the design of a functional molecular system. It is my pleasure to welcome your submissions and I hope that together we can further advance our knowledge of how to make use of all interactions at our disposal.

Dr. Tiddo J. Mooibroek
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. Inorganics 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 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

  • non-covalent interaction
  • intermolecular interaction
  • intramolecular interaction
  • σ-hole interaction
  • π-hole interaction

Published Papers (5 papers)

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Research

17 pages, 5524 KiB  
Article
Stabilization of Supramolecular Networks of Polyiodides with Protonated Small Tetra-azacyclophanes
by Matteo Savastano, Álvaro Martínez-Camarena, Carla Bazzicalupi, Estefanía Delgado-Pinar, José M. Llinares, Palma Mariani, Begoña Verdejo, Enrique García-España and Antonio Bianchi
Inorganics 2019, 7(4), 48; https://doi.org/10.3390/inorganics7040048 - 01 Apr 2019
Cited by 21 | Viewed by 3752
Abstract
Polyiodide chemistry is among the first historically reported examples of supramolecular forces at work. To date, owing to the increasingly recognized role of halogen bonding and the incorporation of iodine-based components in several devices, it remains an active field of theoretical and applied [...] Read more.
Polyiodide chemistry is among the first historically reported examples of supramolecular forces at work. To date, owing to the increasingly recognized role of halogen bonding and the incorporation of iodine-based components in several devices, it remains an active field of theoretical and applied research. Herein we re-examine azacyclophanes as a class of ligands for the stabilization of iodine-dense three-dimensional networks, showing how we devised novel possible strategies starting from literature material. The new set of azacyclophane ligands affords novel crystal structures possessing intriguing properties, which develop on a double layer. At a macroscopic level, the obtained networks possess a very high iodine packing density (less than 2 times more diluted than crystalline I2): a simple parameter, IN, is also introduced to quickly measure and compare iodine packing density in different crystals. On the microscopic level, the present study provides evidence about the ability of one of the ligands to act as a three-dimensional supramolecular mold for the template synthesis of the rarely observed heptaiodide (I7−) anion. Therefore, we believe our approach and strategy might be relevant for crystal engineering purposes. Full article
(This article belongs to the Special Issue Novel Non-Covalent Interactions)
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20 pages, 3794 KiB  
Article
Hydrogen Bond versus Halogen Bond in HXOn (X = F, Cl, Br, and I) Complexes with Lewis Bases
by David Quiñonero and Antonio Frontera
Inorganics 2019, 7(1), 9; https://doi.org/10.3390/inorganics7010009 - 17 Jan 2019
Cited by 11 | Viewed by 3572
Abstract
We have theoretically studied the formation of hydrogen-bonded (HB) and halogen-bonded (XB) complexes of halogen oxoacids (HXOn) with Lewis bases (NH3 and Cl−) at the CCSD(T)/CBS//RIMP2/aug-cc-pVTZ level of theory. Minima structures have been found for all HB and [...] Read more.
We have theoretically studied the formation of hydrogen-bonded (HB) and halogen-bonded (XB) complexes of halogen oxoacids (HXOn) with Lewis bases (NH3 and Cl−) at the CCSD(T)/CBS//RIMP2/aug-cc-pVTZ level of theory. Minima structures have been found for all HB and XB systems. Proton transfer is generally observed in complexes with three or four oxygen atoms, namely, HXO4:NH3, HClO3:Cl−, HBrO3:Cl−, and HXO4:Cl−. All XB complexes fall into the category of halogen-shared complexes, except for HClO4:NH3 and HClO4:Cl−, which are traditional ones. The interaction energies generally increase with the number of O atoms. Comparison of the energetics of the complexes indicates that the only XB complexes that are more favored than those of HB are HIO:NH3, HIO:Cl−, HIO2:Cl−, and HIO3:Cl−. The atoms-in-molecules (AIM) theory is used to analyze the complexes and results in good correlations between electron density and its Laplacian values with intermolecular equilibrium distances. The natural bon orbital (NBO) is used to analyze the complexes in terms of charge-transfer energy contributions, which usually increase as the number of O atoms increases. The nature of the interactions has been analyzed using the symmetry-adapted perturbation theory (SAPT) method. The results indicate that the most important energy contribution comes from electrostatics, followed by induction. Full article
(This article belongs to the Special Issue Novel Non-Covalent Interactions)
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12 pages, 2368 KiB  
Article
Solvent and Substituent Effects on the Phosphine + CO2 Reaction
by Ibon Alkorta, Cristina Trujillo, Goar Sánchez-Sanz and José Elguero
Inorganics 2018, 6(4), 110; https://doi.org/10.3390/inorganics6040110 - 10 Oct 2018
Cited by 17 | Viewed by 3559
Abstract
A theoretical study of the substituent and solvent effects on the reaction of phosphines with CO2 has been carried out by means of Møller-Plesset (MP2) computational level calculations and continuum polarizable method (PCM) solvent models. Three stationary points along the reaction coordinate [...] Read more.
A theoretical study of the substituent and solvent effects on the reaction of phosphines with CO2 has been carried out by means of Møller-Plesset (MP2) computational level calculations and continuum polarizable method (PCM) solvent models. Three stationary points along the reaction coordinate have been characterized, a pre-transition state (TS) assembly in which a pnicogen bond or tetrel bond is established between the phosphine and the CO2 molecule, followed by a transition state, and leading finally to the adduct in which the P–C bond has been formed. The solvent effects on the stability and geometry of the stationary points are different. Thus, the pnicogen bonded complexes are destabilized as the dielectric constant of the solvent increases while the opposite happens within the adducts with the P–C bond and the TSs trend. A combination of the substituents and solvents can be used to control the most stable minimum. Full article
(This article belongs to the Special Issue Novel Non-Covalent Interactions)
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15 pages, 1379 KiB  
Article
Computational Structures and SAPT Interaction Energies of HXeSH···H2Y (Y=O or S) Complexes
by Janusz Cukras, Grzegorz Skóra, Joanna Jankowska and Jan Lundell
Inorganics 2018, 6(3), 100; https://doi.org/10.3390/inorganics6030100 - 19 Sep 2018
Cited by 4 | Viewed by 4940
Abstract
Ab initio calculations of the structures, vibrational spectra and supermolecular and symmetry-adapted perturbation theory (SAPT) interaction energies of the HXeOH and HXeSH complexes with H2O and H2S molecules are presented. Two minima already reported in the literature were reproduced [...] Read more.
Ab initio calculations of the structures, vibrational spectra and supermolecular and symmetry-adapted perturbation theory (SAPT) interaction energies of the HXeOH and HXeSH complexes with H2O and H2S molecules are presented. Two minima already reported in the literature were reproduced and ten new ones were found together with some transition states. All complexes show blue shift in Xe–H stretching mode upon complexation. The computed spectra suggest that it should be possible to detect and distinguish the complexes experimentally. The structures where H2O or H2S is the proton-donor were found to be the most stable for all complex compositions. The SAPT analysis shows significant differences between the complexes with H2O and H2S indicating much larger dispersion and exchange contributions in the complexes with H2S. Full article
(This article belongs to the Special Issue Novel Non-Covalent Interactions)
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11 pages, 1885 KiB  
Article
Regium-π vs Cation-π Interactions in M2 and MCl (M = Cu, Ag and Au) Complexes with Small Aromatic Systems: An ab Initio Study
by Antonio Bauzá and Antonio Frontera
Inorganics 2018, 6(3), 64; https://doi.org/10.3390/inorganics6030064 - 24 Jun 2018
Cited by 29 | Viewed by 5170
Abstract
In this study we have theoretically analyzed (RI-MP2/def2-TZVP) the ability of metal moieties involving elements from group IB (Cu, Ag and Au) to establish either regium-π or cation-π interactions with π-systems of different electronic nature. More precisely, we have used M2 (oxidation [...] Read more.
In this study we have theoretically analyzed (RI-MP2/def2-TZVP) the ability of metal moieties involving elements from group IB (Cu, Ag and Au) to establish either regium-π or cation-π interactions with π-systems of different electronic nature. More precisely, we have used M2 (oxidation state = 0) and MCl (oxidation state = +1) molecules where M = Cu, Ag and Au. On the other hand, we have used benzene, trifluorobenzene and hexafluorobenzene as aromatic rings. Furthermore, we have used Bader’s theory of “Atoms in Molecules” as well as NBO (Natural Bonding Orbital) calculations to further investigate and characterize the regium-π and cation-π complexes described herein. We believe our findings may be important when describing and characterizing both interactions in a chemical context, as well as to further explore the nature of the recently uncovered regium-π bond. Full article
(This article belongs to the Special Issue Novel Non-Covalent Interactions)
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