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2020 Profile Papers by Chemistry' Editorial Board Members
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2020 Profile Papers by Chemistry' Editorial Board Members

A special issue of Chemistry (ISSN 2624-8549).

Deadline for manuscript submissions: closed (31 December 2020) | Viewed by 38558

Special Issue Editors

Prof. Dr. Edwin Charles Constable

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Department of Chemistry, University of Basel, Building 1096, Mattenstrasse 24a, CH-4058 Basel, Switzerland
Interests: light harvesting using inorganic coordination complexes as dyes in dye-sensitized solar cells (DSCs); development of emissive complexes for application in light-emitting electrochemical cells (LECs); water splitting and water oxidation catalysts;functional coordination polymers and networks
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Prof. Dr. Catherine Housecroft

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Department of Chemistry, University of Basel, Building 1095, Mattenstrasse 22, Postfach, CH-4002 Basel, Switzerland
Interests: light harvesting using inorganic coordination complexes as dyes in dye-sensitized solar cells (DSCs); development of emissive complexes for application in light-emitting electrochemical cells (LECs); water splitting and water oxidation catalysts; functional coordination polymers and networks; chemical education
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Dr. Tomas Ramirez Reina

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Guest Editor
Department of Chemical and Process Engineering, University of Surrey, Guildford GU2 7XH, UK
Interests: heterogeneous catalysis; reaction engineering; low-carbon energy; biomass upgrading; CO2 conversion
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Prof. Dr. Peter J. Rutledge

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School of Chemistry, The University of Sydney, Sydney, NSW 2006, Australia
Interests: antibiotics chemistry; biosynthesis; chemosensors and molecular probes; biocatalysis and bioinspired catalysis; hydrocarbon oxidation and C-H activation
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Prof. Dr. Luis R. Domingo

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Department of Organic Chemistry, University of Valencia, Dr. Moliner 50, Burjassot, 46100 Valencia, Spain
Interests: molecular electron density theory (MEDT); theoretical organic chemistry; chemical concepts; structure and reactivity; molecular mechanisms and selectivities; quantum-chemical topology
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Special Issue Information

Dear Colleagues,

This Special Issue is dedicated to recent advances in all areas of chemistry and comprises a selection of exclusive papers of the Editorial Board Members (EBMs) of Chemistry. Both original research articles and comprehensive review papers are welcome. The papers will be published free of charge, with full open access after peer review.

Prof. Dr. Edwin Constable
Prof. Dr. Catherine Housecroft
Dr. Tomas Ramirez Reina
Prof. Dr. Peter J. Rutledge
Prof. Dr. Luis R. Domingo
Guest Editors

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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. Chemistry is an international peer-reviewed open access semimonthly journal published by MDPI.

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Published Papers (7 papers)

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Research

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18 pages, 2325 KiB  
Article
Electronically Excited States of Closed-Shell, Cyano-Functionalized Polycyclic Aromatic Hydrocarbon Anions
by Taylor J. Santaloci and Ryan C. Fortenberry
Chemistry 2021, 3(1), 296-313; https://doi.org/10.3390/chemistry3010022 - 23 Feb 2021
Cited by 8 | Viewed by 3782
Abstract
Few anions exhibit electronically excited states, and, if they do, the one or two possible excitations typically transpire beyond the visible spectrum into the near-infrared. These few, red-shifted electronic absorption features make anions tantalizing candidates as carriers of the diffuse interstellar bands (DIBs), [...] Read more.
Few anions exhibit electronically excited states, and, if they do, the one or two possible excitations typically transpire beyond the visible spectrum into the near-infrared. These few, red-shifted electronic absorption features make anions tantalizing candidates as carriers of the diffuse interstellar bands (DIBs), a series of mostly unknown, astronomically ubiquitous absorption features documented for over a century. The recent interstellar detection of benzonitrile implies that cyano-functionalized polycyclic aromatic hydrocarbon (PAH) anions may be present in space. The presently reported quantum chemical work explores the electronic properties of deprotonated benzene, naphthalene, and anthracene anions functionalized with a single cyano group. Both the absorption and emission properties of the electronically excited states are explored. The findings show that the larger anions absorption and emission energies possess both valence and dipole bound excitations in the 450–900 nm range with oscillator strengths for both types of >1×10−4. The valence and dipole bound excited state transitions will produce slightly altered substructure from one another making them appear to originate with different molecules. The known interstellar presence of related molecules, the two differing natures of the excited states for each, and the wavelength range of peaks for these cyano-functionalized PAH anions are coincident with DIB properties. Finally, the methods utilized appear to be able to predict the presence of dipole-bound excited states to within a 1.0 meV window relative to the electron binding energy. Full article
(This article belongs to the Special Issue 2020 Profile Papers by Chemistry' Editorial Board Members)
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20 pages, 3204 KiB  
Article
Unveiling the Unexpected Reactivity of Electrophilic Diazoalkanes in [3+2] Cycloaddition Reactions within Molecular Electron Density Theory
by Luis R. Domingo, Mar Ríos-Gutiérrez and Nivedita Acharjee
Chemistry 2021, 3(1), 74-93; https://doi.org/10.3390/chemistry3010006 - 10 Jan 2021
Cited by 9 | Viewed by 3010
Abstract
The [3+2] cycloaddition (32CA) reactions of strongly nucleophilic norbornadiene (NBD), with simplest diazoalkane (DAA) and three DAAs of increased electrophilicity, have been studied within the Molecular Electron Density Theory (MEDT) at the MPWB1K/6-311G (d,p) computational level. These pmr-type 32CA reactions follow an asynchronous [...] Read more.
The [3+2] cycloaddition (32CA) reactions of strongly nucleophilic norbornadiene (NBD), with simplest diazoalkane (DAA) and three DAAs of increased electrophilicity, have been studied within the Molecular Electron Density Theory (MEDT) at the MPWB1K/6-311G (d,p) computational level. These pmr-type 32CA reactions follow an asynchronous one-step mechanism with activation enthalpies ranging from 17.7 to 27.9 kcal·mol−1 in acetonitrile. The high exergonic character of these reactions makes them irreversible. The presence of electron-withdrawing (EW) substituents in the DAA increases the activation enthalpies, in complete agreement with the experimental slowing-down of the reactions, but contrary to the Conceptual DFT prediction. Despite the nucleophilic and electrophilic character of the reagents, the global electron density transfer at the TSs indicates rather non-polar 32CA reactions. The present MEDT study establishes the depopulation of the N–N–C core in this series of DAAs with the increase of the EW character of the substituents present at the carbon center is responsible for the experimentally found deceleration. Full article
(This article belongs to the Special Issue 2020 Profile Papers by Chemistry' Editorial Board Members)
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29 pages, 5186 KiB  
Article
Monofluorophosphates—New Examples and a Survey of the PO3F2− Anion
by Matthias Weil
Chemistry 2021, 3(1), 45-73; https://doi.org/10.3390/chemistry3010005 - 7 Jan 2021
Cited by 5 | Viewed by 3654
Abstract
During a systematic study of monofluorophosphates, i.e., compounds comprising the tetrahedral anion PO3F2−, twelve, for the most part new, compounds were obtained from aqueous solutions. Crystal structure refinements based on single crystal X-ray diffraction data revealed the previously unknown [...] Read more.
During a systematic study of monofluorophosphates, i.e., compounds comprising the tetrahedral anion PO3F2−, twelve, for the most part new, compounds were obtained from aqueous solutions. Crystal structure refinements based on single crystal X-ray diffraction data revealed the previously unknown crystal structures of CdPO3F(H2O)2, Cr2(PO3F)3(H2O)18.8, Pb2(PO3F)Cl2(H2O), (NH4)2M(PO3F)2(H2O)2 (M = Mg, Mn, Co), NH4Cr(PO3F)2(H2O)6, NH4Cu2(H3O2)(PO3F)2, (NH4)2Zn(PO3F)2(H2O)0.2, and (NH4)2Zn3(PO3F)4(H2O), as well as redeterminations of ZnPO3F(H2O)2.5 and (NH4)2Ni(PO3F)2(H2O)6. From the previously unknown crystal structures, CdPO3F(H2O)2 (space group P1¯), Cr2(PO3F)3(H2O)18.8 (P1¯), Pb2(PO3F)Cl2(H2O) (Pnma), NH4Cr(PO3F)2(H2O)6 (R3¯m), (NH4)2Zn(PO3F)2(H2O)0.2 (C2/c), and (NH4)2Zn3(PO3F)4(H2O) (I4¯3d) each crystallizes in an unique crystal structure, whereas compounds (NH4)2M(PO3F)2(H2O)2 (M = Mg, Co) crystallize in the (NH4)2Cu(PO3F)2(H2O)2 type of structure (C2/m) and (NH4)2Mn(PO3F)2(H2O)2 in a subgroup thereof (P21/n, with a klassengleiche relationship of index 2), and NH4Cu2(H3O2)(PO3F)2 (C2/m) crystallizes isotypically with natrochalcite-type KCu2(H3O2)(SO4)2. A survey on the PO3F2− anion, including database entries of all inorganic compounds comprising this group, revealed mean bond lengths of P–O = 1.506(13) Å, P–F = 1.578(20) Å, and angles of O–P–O = 113.7(1.7)° and O–P–F = 104.8(1.7)°, using a dataset of 88 independent PO3F2− anions or entities. For those crystal structures of monofluorophosphates where hydrogen bonding is present, in the vast majority of cases, hydrogen bonds of the type D–H···F–P (D = O, N) are not developed. Full article
(This article belongs to the Special Issue 2020 Profile Papers by Chemistry' Editorial Board Members)
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10 pages, 2404 KiB  
Communication
Unexpected Ethyltellurenylation of Epoxides with Elemental Tellurium under Lithium Triethylborohydride Conditions
by Damiano Tanini and Antonella Capperucci
Chemistry 2020, 2(3), 652-661; https://doi.org/10.3390/chemistry2030041 - 6 Jul 2020
Cited by 4 | Viewed by 3562
Abstract
The one-pot multistep ethyltellurenylation reaction of epoxides with elemental tellurium and lithium triethylborohydride is described. The reaction mechanism was experimentally investigated. Dilithium ditelluride and triethyl borane, formed from elemental tellurium and lithium triethylborohydride, were shown to be the key species involved in the [...] Read more.
The one-pot multistep ethyltellurenylation reaction of epoxides with elemental tellurium and lithium triethylborohydride is described. The reaction mechanism was experimentally investigated. Dilithium ditelluride and triethyl borane, formed from elemental tellurium and lithium triethylborohydride, were shown to be the key species involved in the reaction mechanism. Epoxides undergo ring-opening reaction with dilithium ditelluride to afford β-hydroxy ditellurides, which are sequentially converted into the corresponding β-hydroxy-alkyl ethyl tellurides by transmetalation with triethyl borane, reasonably proceeding through the SH2 mechanism. Full article
(This article belongs to the Special Issue 2020 Profile Papers by Chemistry' Editorial Board Members)
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15 pages, 4670 KiB  
Article
Interactions of Small-Molecule Guests with Interior and Exterior Surfaces of a Coordination Cage Host
by Christopher G. P. Taylor, Jennifer S. Train and Michael D. Ward
Chemistry 2020, 2(2), 510-524; https://doi.org/10.3390/chemistry2020031 - 2 Jun 2020
Cited by 10 | Viewed by 4680
Abstract
Coordination cages are well-known to act as molecular containers that can bind small-molecule guests in their cavity. Such cavity binding is associated with interactions of the guests with the surrounding set of surfaces that define the cavity; a guest that is a good [...] Read more.
Coordination cages are well-known to act as molecular containers that can bind small-molecule guests in their cavity. Such cavity binding is associated with interactions of the guests with the surrounding set of surfaces that define the cavity; a guest that is a good fit for the cavity will have many favourable interactions with the interior surfaces of the host. As cages have exterior as well as interior surfaces, possibilities also exist for ‘guests’ that are not well-bound in the cavity to interact with the exterior surface of the cage where spatial constraints are fewer. In this paper, we report a combined solid-state and solution study using an octanuclear cubic M8L12 coordination cage which illustrates the occurrence of both types of interaction. Firstly, crystallographic studies show that a range of guests bind inside the cavity (either singly or in stacked pairs) and/or interact with the cage exterior surface, depending on their size. Secondly, fluorescence titrations in aqueous solution show how some flexible aromatic disulfides show two separate types of interaction with the cage, having different spectroscopic consequences; we ascribe this to separate interactions with the exterior surface and the interior surface of the host cage with the former having a higher binding constant. Overall, it is clear that the idea of host/guest interactions in molecular containers needs to take more account of external surface interactions as well as the obvious cavity-based binding. Full article
(This article belongs to the Special Issue 2020 Profile Papers by Chemistry' Editorial Board Members)
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12 pages, 5068 KiB  
Article
∞3[Cu2(mand)2(hmt)]–MOF: A Synergetic Effect between Cu(II) and Hexamethylenetetramine in the Henry Reaction
by Horațiu Szalad, Natalia Candu, Bogdan Cojocaru, Traian D. Păsătoiu, Marius Andruh and Vasile I. Pârvulescu
Chemistry 2020, 2(1), 50-62; https://doi.org/10.3390/chemistry2010006 - 13 Feb 2020
Cited by 6 | Viewed by 3512
Abstract
∞3[Cu2(mand)2(hmt)]·H2O (where mand is totally deprotonated mandelic acid (racemic mixture) and hmt is hexamethylenetetramine) proved to be a stable metal–organic framework (MOF) structure under thermal activation and catalytic conditions, as confirmed by both the in [...] Read more.
∞3[Cu2(mand)2(hmt)]·H2O (where mand is totally deprotonated mandelic acid (racemic mixture) and hmt is hexamethylenetetramine) proved to be a stable metal–organic framework (MOF) structure under thermal activation and catalytic conditions, as confirmed by both the in situ PXRD (Powder X-ray diffraction) and ATR–FTIR (Attenuated total reflection-Fourier-transform infrared spectroscopy) haracterization. The non-activated MOF was completely inert as catalyst for the Henry reaction, as the accessibility of the substrates to the channels was completely blocked by H-bonded water to the mand entities and CO2 adsorbed on the Lewis basic sites of the hmt. Heating at 140 °C removed these molecules. Only an insignificant change in the relative ratios of the XRD facets due to the capillary forces associated to the removal of the guest molecules from the network has been observed. This treatment afforded the accessibility of nitromethane and various aldehydes (4-bromobenzaldehyde, 4-nitrobenzaldehyde, and p-tolualdehyde) to the active catalytic sites, leading to conversions up to 48% and selectivities up to 98% for the desired nitroaldol products. The behavior of the catalyst is solvent-sensitive. Protic solvents completely inhibited the reaction due to the above-mentioned strong H-bonds. Accordingly, very good results were obtained only with aprotic solvents such as acetonitrile and 1,4-dioxane. The synthesized MOF is completely recyclable as demonstrated for five successive cycles. Full article
(This article belongs to the Special Issue 2020 Profile Papers by Chemistry' Editorial Board Members)
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Review

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51 pages, 11899 KiB  
Review
New Antimicrobial Strategies Based on Metal Complexes
by Mickaël Claudel, Justine V. Schwarte and Katharina M. Fromm
Chemistry 2020, 2(4), 849-899; https://doi.org/10.3390/chemistry2040056 - 16 Oct 2020
Cited by 184 | Viewed by 14892
Abstract
Traditional organic antimicrobials mainly act on specific biochemical processes such as replication, transcription and translation. However, the emergence and wide spread of microbial resistance is a growing threat for human beings. Therefore, it is highly necessary to design strategies for the development of [...] Read more.
Traditional organic antimicrobials mainly act on specific biochemical processes such as replication, transcription and translation. However, the emergence and wide spread of microbial resistance is a growing threat for human beings. Therefore, it is highly necessary to design strategies for the development of new drugs in order to target multiple cellular processes that should improve their efficiency against several microorganisms, including bacteria, viruses or fungi. The present review is focused on recent advances and findings of new antimicrobial strategies based on metal complexes. Recent studies indicate that some metal ions cause different types of damages to microbial cells as a result of membrane degradation, protein dysfunction and oxidative stress. These unique modes of action, combined with the wide range of three-dimensional geometries that metal complexes can adopt, make them suitable for the development of new antimicrobial drugs. Full article
(This article belongs to the Special Issue 2020 Profile Papers by Chemistry' Editorial Board Members)
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