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Noncovalent Interactions Involving Transition Metal Atoms

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Physical Chemistry and Chemical Physics".

Deadline for manuscript submissions: closed (31 July 2024) | Viewed by 1601

Special Issue Editors


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Guest Editor
Departament de Química, Universitat de les Illes Balears, Palma de Mallorca, 07122 Baleares, Spain
Interests: noncovalent interactions; theoretical chemistry; ab initio calculations; molecular dynamics simulations; biological systems
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E-Mail Website
Guest Editor
Department de Química, Universitat de les Illes Balears, Palma de Mallorca, 07122 Baleares, Spain
Interests: noncovalent interactions; theoretical chemistry; DFT calculations; σ- and π-hole interactions; crystallography
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Noncovalent interactions (NCIs) play a crucial role in different fields of modern chemistry (e.g., supramolecular chemistry, crystal engineering or molecular recognition). Apart from classical noncovalent forces (hydrogen bond, π-π stacking and cation/anion-π interactions), as well as those involving the p-block of elements (referred to the formation of σ- or π-holes, which can undergo attractive interactions with any electron-rich site), novel types of NCIs involving elements from the d-block have been proposed very recently, such as Regium/Coinage (group 11), Spodium (group 12), Wolfium (group 6), Matere (group 7) and Osme (group 8) bonds with interesting applications in crystallography, materials science and biological systems.

This Special Issue intends to serve as a unique multidisciplinary forum covering all the possible aspects of σ- or π-hole interactions in supramolecular chemistry where transition metal elements are involved. Moreover, the study of interactions within catalysts, biomacromolecules (proteins/protein-DNA assemblies and biopolymers) and/or other materials will be of interest.

The potential topics include, but are not limited to, the following:

  • Description, analysis, and theoretical studies of both organic/inorganic supramolecular assemblies.
  • Synthesis and structural characterization of new complexes where noncovalent interactions involving transition metals play a key role.

Dr. Antonio Bauzá
Prof. Dr. Antonio Frontera
Guest Editors

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Keywords

  • noncovalent interactions
  • transition metal elements
  • supramolecular assemblies
  • σ- and π-hole interactions
  • theoretical chemistry
  • synthesis and structural characterization of noncovalent complexes

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Published Papers (1 paper)

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Research

15 pages, 3614 KiB  
Article
Tuning the Nucleophilicity and Electrophilicity of Group 10 Elements through Substituent Effects: A DFT Study
by Sergi Burguera, Antonio Bauzá and Antonio Frontera
Int. J. Mol. Sci. 2023, 24(21), 15597; https://doi.org/10.3390/ijms242115597 - 26 Oct 2023
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Abstract
In this study, a series of electron donor (–NH2, –NMe2 and –tBu) and electron-withdrawing substituents (–F, –CN and –NO2) were used to tune the nucleophilicity or electrophilicity of a series of square planar Ni2+, [...] Read more.
In this study, a series of electron donor (–NH2, –NMe2 and –tBu) and electron-withdrawing substituents (–F, –CN and –NO2) were used to tune the nucleophilicity or electrophilicity of a series of square planar Ni2+, Pd2+ and Pt2+ malonate coordination complexes towards a pentafluoroiodobenzene and a pyridine molecule. In addition, Bader’s theory of atoms in molecules (AIM), noncovalent interaction plot (NCIplot), molecular electrostatic potential (MEP) surface and natural bond orbital (NBO) analyses at the PBE0-D3/def2-TZVP level of theory were carried out to characterize and discriminate the role of the metal atom in the noncovalent complexes studied herein. We hope that the results reported herein may serve to expand the current knowledge regarding these metals in the fields of crystal engineering and supramolecular chemistry. Full article
(This article belongs to the Special Issue Noncovalent Interactions Involving Transition Metal Atoms)
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