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Theoretical Study of Inorganic Complexes
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Theoretical Study of Inorganic Complexes

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

Deadline for manuscript submissions: closed (31 August 2019) | Viewed by 5222

Special Issue Editor

Prof. Dr. Abdou Boucekkine

E-Mail Website
Guest Editor
Institut des Sciences Chimiques de Rennes (ISCR), UMR 6226 CNRS, Campus de Beaulieu, Université de Rennes, 35042 Rennes, CEDEX, France
Interests: DFT; f-element complexes; magnetic couplings; excited states; absorption spectroscopy; luminescence; NLO

Special Issue Information

Dear Colleagues,

Inorganic complexes present very large domains of applications from chemistry and biology to solid state physics. Indeed, transition metal complexes are not only commonly used as catalysts in chemical syntheses but some of them have been shown to drive biological processes. Moreover, regarding their photophysical properties, transition metal complexes are widely used in electronic devices like OLED or sensors. Some complexes can also lead to single molecule magnets (SMM).

Theoretical investigations of the chemical, biochemical, catalytic, or photophysical properties of inorganic complexes using quantum chemistry methods are very common today. It is well known that these investigations could not only explain observed phenomena but could also predict new properties before experiments and help the design of improved complexes for aimed applications. In all cases, these theoretical studies permit the rationalization of experimental data.

This Special Issue aims to collect original contributions or mini-reviews on the topics mentioned above relative to the theoretical study of inorganic complexes. There is no restriction on the length of the papers.

Prof. Emeritus Abdou Boucekkine
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

  • Chemical reactivity
  • Catalysis
  • Magnetochemistry
  • Photophysics
  • Luminescence
  • Sensors
  • DFT
  • Post-HF calculations

Published Papers (1 paper)

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Research

13 pages, 2066 KiB  
Article
Structural and Optical Properties of Metal-Nitrosyl Complexes
by Chantal Daniel and Christophe Gourlaouen
Molecules 2019, 24(20), 3638; https://doi.org/10.3390/molecules24203638 - 09 Oct 2019
Cited by 9 | Viewed by 4827
Abstract
The electronic, structural and optical properties (including Spin–Orbit Coupling) of metal nitrosyl complexes [M(CN)5(NO)]2− (M = Fe, Ru or Os) are investigated by means of Density Functional Theory, TD-DFT and MS-CASPT2 based on an RASSCF wavefunction. The energy profiles connecting [...] Read more.
The electronic, structural and optical properties (including Spin–Orbit Coupling) of metal nitrosyl complexes [M(CN)5(NO)]2− (M = Fe, Ru or Os) are investigated by means of Density Functional Theory, TD-DFT and MS-CASPT2 based on an RASSCF wavefunction. The energy profiles connecting the N-bound (η1-N), O-bound (η1-O) and side-on (η2-NO) conformations have been computed at DFT level for the closed shell singlet electronic state. For each structure, the lowest singlet and triplet states have been optimized in order to gain insight into the energy profiles describing the conformational isomerism in excited states. The energetics of the three complexes are similar—with the N-bound structure being the most stable—with one exception, namely the triplet ground state of the O-bound isomer for the iron complex. The conformation isomerism is highly unfavorable in the S0 electronic state with the occurrence of two energy barriers higher than 2 eV. The lowest bands of the spectra are assigned to MLCTNO/LLCTNO transitions, with an increasing MLCT character going from iron to osmium. Two low-lying triplet states, T1 (MLCTNO/LLCTNO) and T2 (MLCTNO/ILNO), seem to control the lowest energy profile of the excited-state conformational isomerism. Full article
(This article belongs to the Special Issue Theoretical Study of Inorganic Complexes)
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