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Prof. Dr. Giuseppe Cavallaro

Dipartimento di Fisica e Chimica, Università degli Studi di Palermo, Viale delle Scienze, pad. 17, 90128 Palermo, Italy
Interests: bionanocomposite films based on sustainable polymers and nanoclay; nanomaterials for cultural heritage; nanocarriers for drug delivery; adsorbent nanomaterials for remediation.
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Prof. Dr. Athanassios C. Tsipis

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Guest Editor

Laboratory of Inorganic and General Chemistry, Department of Chemistry, University of Ioannina, 45110 Ioannina, Greece
Interests: DFT; catalysis; anticancer drugs; photodynamic therapy; photophysical properties; intermolecular interactions; metallaromaticity
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Dr. Carla Bazzicalupi

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Guest Editor

Department of Chemistry, University of Florence, Via della Lastruccia, 3-13-50019 Sesto Fiorentino, Florence, Italy
Interests: X-ray diffraction; molecular modeling techniques; supramolecular chemistry; weak interactions; coordination of environmentally and/or biologically relevant species; non-B DNA foldings; DNA G-quadruplexes
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Special Issue Information

Dear Colleagues,

This Special Issue of Molecules is dedicated to recent advances in inorganic chemistry and mainly comprises a selection of exclusive papers by the Editorial Board Members (EBMs) of the Inorganic Chemistry Section. While contributions from other authors will also be considered, this Special Issue focuses primarily on highlighting recent interesting investigations conducted in the laboratories of our Section’s EBMs, providing an attractive open access publishing platform for inorganic chemistry research data.

Prof. Dr. Giuseppe Cavallaro
Prof. Dr. Athanassios C. Tsipis
Dr. Carla Bazzicalupi
Guest Editors

Manuscript Submission Information

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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. 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.

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Published Papers (2 papers)

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Research

17 pages, 2271 KiB

Open AccessArticle

Systematic Study of Different Types of Interactions in α-, β- and γ-Cyclodextrin: Quantum Chemical Investigation

by Imre Bakó, László Jicsinszky and Szilvia Pothoczki

Molecules 2024, 29(10), 2205; https://doi.org/10.3390/molecules29102205 - 8 May 2024

Viewed by 331

Abstract

In this work, comprehensive ab initio quantum chemical calculations using the DFT level of theory were performed to characterize the stabilization interactions (H-bonding and hyperconjugation effects) of two stable symmetrical conformations of α-, β-, and γ-cyclodextrins (CDs). For this purpose, we analyzed the electron density using “Atom in molecules” (AIM), “Natural Bond Orbital” (NBO), and energy decomposition method (CECA) in 3D and in Hilbert space. We also calculated the H-bond lengths and OH vibrational frequencies. In every investigated CD, the quantum chemical descriptors characterizing the strength of the interactions between the H-bonds of the primary OH (or hydroxymethyl) and secondary OH groups are examined by comparing the same quantity calculated for ethylene glycol, α-d-glucose (α-d-Glcp) and a water cluster as reference systems. By using these external standards, we can characterize more quantitatively the properties of these bonds (e.g., strength). We have demonstrated that bond critical points (BCP) of intra-unit H-bonds are absent in cyclodextrins, similar to α-d-Glcp and ethylene glycol. In contrast, the CECA analysis showed the existence of an exchange (bond-like) interaction between the interacting O…H atoms. Consequently, the exchange interaction refers to a chemical bond, namely the H-bond between two atoms, unlike BCP, which is not suitable for its detection. Full article

(This article belongs to the Special Issue Exclusive Contributions by the Editorial Board Members (EBMs) of the Inorganic Chemistry Section of Molecules 2024)

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23 pages, 6719 KiB

Open AccessArticle

Old Acquaintances and Novel Complex Structures for the Ni(II) and Cu(II) Complexes of bis-Chelate Oxime–Amide Ligands

by Carla Bazzicalupi, Craig Grimmer and Igor Vasyl Nikolayenko

Molecules 2024, 29(2), 522; https://doi.org/10.3390/molecules29020522 - 20 Jan 2024

Viewed by 783

Abstract

In the process of systematically studying the methylhydroxyiminoethaneamide bis-chelate ligands with polymethylene spacers of different lengths, L1–L3, and their transition metal complexes, a number of new Ni(II) and Cu(II) species have been isolated, and their molecular and crystal structures were determined using single-crystal X-ray diffraction. In all of these compounds, the divalent metal is coordinated by the ligand donor atoms in a square-planar arrangement. In addition, a serendipitously discovered new type of neutral Ni(II) complex, where the propane spacer of ligand L2 underwent oxidation to the propene spacer, and one of the amide groups was oxidised to the ketoimine, is also reported. The resulting ligand L2′ affords the formation of neutral planar Ni(II) complexes, which are assembled in the solid state on top of each other, and yield two polymorphic structures. In both structures, the resulting infinite, exclusively parallel metal ion columns in ligand insulation may serve as precursor materials for sub-nano-conducting connectors. Overall, this paper reports the synthesis and characterisation of seven new anionic, cationic, and neutral Ni(II) and Cu(II) complexes, their crystal structures, as well as experimental and computed UV–Vis absorption spectra for two structurally similar Ni(II) complexes, yellow and red. Full article

(This article belongs to the Special Issue Exclusive Contributions by the Editorial Board Members (EBMs) of the Inorganic Chemistry Section of Molecules 2024)

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