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Special Issue "Open-Shell Systems for Functional Materials"

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

Deadline for manuscript submissions: 31 December 2018

Special Issue Editors

Guest Editor
Prof. Yasutaka Kitagawa

Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, 1-3 Machikaneyama, Toyonaka, Osaka 560-8531, Japan
Website | E-Mail
Interests: quantum chemistry; theoretical coordination chemistry; metal complexes; open-shell systems; molecular magnetism; electron conductivity; optical property; chemical reaction; broken-symmetry method; approximate spin-projection method
Guest Editor
Prof. Ryohei Kishi

Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan
Website | E-Mail
Phone: +81-6-6850-6266
Interests: quantum chemistry; physical chemistry; electron dynamics; open-shell systems; optical property; organic compounds; broken-symmetry method; excited state calculations
Guest Editor
Prof. Masayoshi Nakano

Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan
Website | E-Mail
Interests: quantum chemistry; theoretical chemistry; open-shell systems; aromaticity; nonlienar optical materials; optical property; singlet fission; exciton dynamics; moelcular design; qunatum dissipative dynamics

Special Issue Information

Dear Colleagues,

For a past few decades, many reports about open-shell systems, such as polynuclear metal complexes and anti-aromatic systems, have been actively investigated in the field of chemistry. Those systems usually involve complicated electronic structures that are constructed by metal–metal (d-d), metal–ligands (d-p), p-p interactions, and so on. However, they often bring many interesting and noble physical functionalities, such as magnetism, non-linear optics, electron conductivity, as well as chemical functionalities, such as catalytic and redox properties. In addition, it has been revealed that biological systems utilize open-shell systems, such as the Mn cluster in photosystem II and the 4Fe-4S cluster in electron transfer proteins, by controlling their electronic structures well. In this way, open-shell systems are widely noticed from the viewpoint of fundamental studies on their peculiar characteristics, applications to materials, as well as an understanding of the biological functions. From these reasons, an elucidation of the relationships among electronic structures, molecular structures, and physical properties is currently a quite important subject.

In recent years, on the other hand, direct predictions of such electronic structures, molecular structures, and physical properties of those open-shell systems are fairly realized by progress in computers and computational methods. In this sense, theoretical calculations are now one of the powerful tools for understanding such systems. However, these systems are, in a sense, still challenging subjects because they are usually large and orbitally-degenerated systems with localized electron spins (localized orbitals).

From these points of view, in this Special Issue, we focus on recent developments, advances and future prospects of open-shell systems. We welcome contributions from both experimental and theoretical researchers, as well as cooperative studies between theories and experiments. Topics to be discussed cover a broad range of fields concerning open-shell systems, from basic theory in quantum theory, fundamental material science, applications in functional materials and biosystems, etc. We also welcome the intersectional area between material science and biomolecular science.

Prof. Yasutaka Kitagawa
Prof. Ryohei Kishi
Prof. Masayoshi Nakano
Guest Editors

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 papers will be 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 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 1800 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.


  • Open-shell systems
  • Orbitally-degenerated systems
  • Spin-polarized systems
  • Quantum theory
  • Fundamental material science
  • Functional materials
  • Biosystems

Published Papers

This special issue is now open for submission, see below for planned papers.

Planned Papers

The below list represents only planned manuscripts. Some of these manuscripts have not been received by the Editorial Office yet. Papers submitted to MDPI journals are subject to peer-review.

Type of paper: Research article
Tentative title: A Density Functional Theory Based Scheme to Compute the Redox Potential of Metal Complexes: Long-range Corrected Density Functional Theory and Its Application
Authors: Toru Matsui 1 and Jong-won Song
Affiliation: 1 Department of Chemistry, Graduate School of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, JAPAN
Abstract: We discuss the validity of pseudo counter ion solvation (PCIS) scheme to compute the redox potential of transition metal complexes with the correction of solvation energy especially for the excess charged systems. Through the test 39 complexes, our new functional LC-BOP12 provides the best results among 14 functionals. As an application, we computed the redox potential of ruthenium complexes. When we employed the all-electron basis set such as Sapporo-DZP, we improve the underestimation in bipyridine and the error becomes smaller than 0.1 V in ruthenium complexes used for solar cells.

Article type: research article
Title: Assessment of rPM6 for fluorine- and chlorine-containing metal complexes: Comparison with ab initio and semiempirical calculations
Author: Toru Saito
Affiliation: Department of Biomedical Information Sciences, Graduate School of Information Sciences, Hiroshima City University, Hiroshima, Japan 
Tentative abstract: We report a reparameterization of PM6 (rPM6) for fluorine and chlorine. Two sets of the parameters have been optimized separately on the basis of our training sets. The resulting parameter sets have been tested against the evaluation of magnetic properties of binuclear manganese and iron complexes with halogen bridges. We have also examined on transition state searches for several reactions including C-H fluorination and C=C epoxidation. Comparison of the conventional PM6 and PM7 calculations shows that our rPM6 outperforms these methods, providing quantitatively better results on the basis of ab initio results. It will lead to substantial savings of computational time spent in the design of functional materials.

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