Search for Articles:
Title / Keyword
Author / Affiliation / Email
Journal
Article Type
 
 
Advanced Search
 
Section
Special Issue
Volume
Issue
Number
Page
 
6.7
4.6
Journals
Molecules
Special Issues
Theoretical Inorganic Chemistry
molecules-logo
Submit to Molecules Review for Molecules Propose a Special Issue

Journal Menu

► Journal Menu

Journal Browser

► Journal Browser
share announcement

Theoretical Inorganic Chemistry

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Inorganic Chemistry".

Deadline for manuscript submissions: closed (31 May 2021) | Viewed by 11189

Special Issue Editor

Prof. Dr. Athanassios C. Tsipis

E-Mail Website
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
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The advent of a multitude of molecular modeling software packages along with powerful computers boosted the field of theoretical inorganic chemistry to another level, realizing its departure from the long-standing era of the simple ad hoc models, developed by chemists to explain various properties of inorganic compounds. Today, molecular modeling methods such as ab initio, semiempirical, DFT, molecular dynamics/mechanics, and QM/MM are applied to simulate and provide in-depth studies on a broad range of chemical, physical, and biological phenomena of importance in chemical reactivity, catalytic activity, bioactivity, photophysics, electronic and nuclear magnetic resonance spectroscopy, and linear and nonlinear optics etc. of inorganic compounds. This Special Issue aims to collect original, high-quality theoretical studies of inorganic compounds based on molecular modeling methods. Potential topics include but are not limited to the following:

  • Calculation of structural, bonding, and spectroscopic properties of inorganic compounds
  • Theoretical studies of inorganic reaction mechanisms (mechanistic studies)
  • Bonding and electronic properties of inorganic compounds
  • Spectroscopic properties obtained from quantum chemical calculations (IR, Raman, UV-Vis, emission spectra, vibrational circular dichroism, etc.)
  • Theoretical calculations of NMR spectra of inorganic compounds
  • Molecular mechanics/dynamics in inorganic chemistry
  • Quantum Mechanical/molecular mechanical (QM/MM) methods and applications in inorganic chemistry
  • Application of ab initio and semiempirical methods in inorganic chemistry
  • Theoretical studies of cyclic polynuclear transition metal compounds – metallaromaticity
  • Theoretical studies of main group multiple bonded inorganic compounds
  • Computational studies of transition metal anticancer complexes
  • Molecular modeling of metalloenzymes with ab initio, DFT and QM/MM calculations
  • Computational studies of lanthanide and actinide compounds
  • Modeling magnetic properties of transition metal complexes – single molecule magnets

Prof. Dr. Athanassios C Tsipis
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

  • Ab initio
  • DFT
  • QM/MM
  • Bonding
  • NMR spectroscopy
  • Metalloenzymes
  • Metallaromaticity
  • Main group inorganic compounds
  • Anticancer transition metal complexes
  • Magnetic properties
  • SMMs

Published Papers (4 papers)

Download All Papers
Order results
Result details
Show export options expand_more Show export options expand_less
Select all
Export citation of selected articles as:

Research

9 pages, 1777 KiB  
Communication
Deep Learning Insights into Lanthanides Complexation Chemistry
by Artem A. Mitrofanov, Petr I. Matveev, Kristina V. Yakubova, Alexandru Korotcov, Boris Sattarov, Valery Tkachenko and Stepan N. Kalmykov
Molecules 2021, 26(11), 3237; https://doi.org/10.3390/molecules26113237 - 27 May 2021
Cited by 2 | Viewed by 2581
Abstract
Modern structure–property models are widely used in chemistry; however, in many cases, they are still a kind of a “black box” where there is no clear path from molecule structure to target property. Here we present an example of deep learning usage not [...] Read more.
Modern structure–property models are widely used in chemistry; however, in many cases, they are still a kind of a “black box” where there is no clear path from molecule structure to target property. Here we present an example of deep learning usage not only to build a model but also to determine key structural fragments of ligands influencing metal complexation. We have a series of chemically similar lanthanide ions, and we have collected data on complexes’ stability, built models, predicting stability constants and decoded the models to obtain key fragments responsible for complexation efficiency. The results are in good correlation with the experimental ones, as well as modern theories of complexation. It was shown that the main influence on the constants had a mutual location of the binding centers. Full article
(This article belongs to the Special Issue Theoretical Inorganic Chemistry)
►▼ Show Figures

Figure 1

20 pages, 2327 KiB  
Article
Influence of the Nucleophilic Ligand on the Reactivity of Carbonyl Rhenium(I) Complexes towards Methyl Propiolate: A Computational Chemistry Perspective
by Daniel Álvarez, Elena López-Castro, Arturo Guerrero, Lucía Riera, Julio Pérez, Jesús Díaz, M. Isabel Menéndez and Ramón López
Molecules 2020, 25(18), 4134; https://doi.org/10.3390/molecules25184134 - 10 Sep 2020
Viewed by 2610
Abstract
A comparative theoretical study on the reactivity of the complexes [ReY(CO)3(bipy)] (Y = NH2, NHMe, NHpTol, OH, OMe, OPh, PH2, PHMe, PMe2, PHPh, PPh2, PMePh, SH, SMe, SPh; bipy = 2,2′-bipyridine) [...] Read more.
A comparative theoretical study on the reactivity of the complexes [ReY(CO)3(bipy)] (Y = NH2, NHMe, NHpTol, OH, OMe, OPh, PH2, PHMe, PMe2, PHPh, PPh2, PMePh, SH, SMe, SPh; bipy = 2,2′-bipyridine) towards methyl propiolate was carried out to analyze the influence of both the heteroatom (N, O, P, S) and the alkyl and/or aryl substituents of the Y ligand on the nature of the product obtained. The methyl substituent tends to accelerate the reactions. However, an aromatic ring bonded to N and O makes the reaction more difficult, whereas its linkage to P and S favour it. On the whole, ligands with O and S heteroatoms seem to disfavour these processes more than ligands with N and P heteroatoms, respectively. Phosphido and thiolato ligands tend to yield a coupling product with the bipy ligand, which is not the general case for hydroxo, alcoxo or amido ligands. When the Y ligand has an O/N and an H atom the most likely product is the one containing a coupling with the carbonyl ligand, which is not always obtained when Y contains P/S. Only for OMe and OPh, the product resulting from formal insertion into the Re-Y bond is the preferred. Full article
(This article belongs to the Special Issue Theoretical Inorganic Chemistry)
►▼ Show Figures

Graphical abstract

11 pages, 3820 KiB  
Article
Theoretical Study of the Structures of 4-(2,3,5,6-Tetrafluoropyridyl)Diphenylphosphine Oxide and Tris(Pentafluorophenyl)Phosphine Oxide: Why Does the Crystal Structure of (Tetrafluoropyridyl)Diphenylphosphine Oxide Have Two Different P=O Bond Lengths?
by Joseph R. Lane and Graham C. Saunders
Molecules 2020, 25(12), 2778; https://doi.org/10.3390/molecules25122778 - 16 Jun 2020
Cited by 1 | Viewed by 2001
Abstract
The crystal structure of 4-(2,3,5,6-tetrafluoropyridyl)diphenylphosphine oxide (1) contains two independent molecules in the asymmetric unit. Although the molecules are virtually identical in all other aspects, the P=O bond distances differ by ca. 0.02 Å. In contrast, although tris(pentafluorophenyl)phosphine oxide (2 [...] Read more.
The crystal structure of 4-(2,3,5,6-tetrafluoropyridyl)diphenylphosphine oxide (1) contains two independent molecules in the asymmetric unit. Although the molecules are virtually identical in all other aspects, the P=O bond distances differ by ca. 0.02 Å. In contrast, although tris(pentafluorophenyl)phosphine oxide (2) has a similar crystal structure, the P=O bond distances of the two independent molecules are identical. To investigate the reason for the difference, a density functional theory study was undertaken. Both structures comprise chains of molecules. The attraction between molecules of 1, which comprises lone pair–π, weak hydrogen bonding and C–H∙∙∙arene interactions, has energies of 70 and 71 kJ mol−1. The attraction between molecules of 2 comprises two lone pair–π interactions, and has energies of 99 and 100 kJ mol−1. There is weak hydrogen bonding between molecules of adjacent chains involving the oxygen atom of 1. For one molecule, this interaction is with a symmetry independent molecule, whereas for the other, it also occurs with a symmetry related molecule. This provides a reason for the difference in P=O distance. This interaction is not possible for 2, and so there is no difference between the P=O distances of 2. Full article
(This article belongs to the Special Issue Theoretical Inorganic Chemistry)
►▼ Show Figures

Figure 1

13 pages, 2394 KiB  
Article
First-Principles Study of Nitrogen Adsorption and Dissociation on PuH2 (111) Surface
by Changshui Wang, Kai Zhang, Peng Song, Xiaofei Hu, Jinglin Mu, Zhichao Miao, Jin Zhou and Hui He
Molecules 2020, 25(8), 1891; https://doi.org/10.3390/molecules25081891 - 19 Apr 2020
Cited by 4 | Viewed by 2730
Abstract
Plutonium mononitride is one of the main fuels for Generation IV reactors and can be prepared from nitrogenation of plutonium hydride. We investigated the adsorption and dissociation of nitrogen on PuH2 (111) surface to elaborate the initial stage of nitrogenation. The adsorption [...] Read more.
Plutonium mononitride is one of the main fuels for Generation IV reactors and can be prepared from nitrogenation of plutonium hydride. We investigated the adsorption and dissociation of nitrogen on PuH2 (111) surface to elaborate the initial stage of nitrogenation. The adsorption energies varied greatly with respect to the adsorption sites and orientations of the adsorbed molecule. The nitrogen exhibited preferential adsorption above the ccp site, where the molecular nitrogen was nearly parallel to the PuH2 surface and pointed to the nearest Pu atom. The orbital hybridization and the electrostatic attraction between the Pu and N weakened the N-N bond in the adsorbed molecule. The mechanism of the dissociation process was investigated within transition state theory, and the analysis of the activation barrier indicated that dissociation of nitrogen is not the rate-determining step of nitrogenation. These findings can contribute to a better understanding of the nuclear fuel cycle. Full article
(This article belongs to the Special Issue Theoretical Inorganic Chemistry)
►▼ Show Figures

Figure 1

Show export options expand_more Show export options expand_less
Select all
Export citation of selected articles as:
 
Displaying articles 1-4
Back to TopTop