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Theoretical Calculations in Materials Sciences: Molecular Structure and Spectra
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Theoretical Calculations in Materials Sciences: Molecular Structure and Spectra

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 (30 May 2024) | Viewed by 2422

Special Issue Editor

Prof. Dr. Georgiy Girichev

E-Mail Website
Guest Editor
Nanomaterial Research Institute, Ivanovo State University, 153025 Ivanovo, Russia
Interests: molecular structure; intramolecular dynamics; thermodynamics, IR spectra; gas-phase electron diffraction; mass spectrometry; DFT and ab initio calculations
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The dialectic of the development of science is expressed in the fact that today's experiment must give way to tomorrow's theory, which makes this experiment unnecessary, but which, in turn, must give way to a new, more accurate experiment the day after tomorrow, and so on.

The problem along this path is the different physical meaning of the molecular parameters obtained in experiment and in quantum chemical calculations.

The experimental data refer to a real object. The structural parameters, obtained by diffraction methods, are averaged over electronic, vibrational, and rotational levels populated under the experimental conditions, or bear the imprint of collective interaction. The latter often manifests itself in the results of many spectroscopic studies.

At the same time, the structural and spectroscopic parameters obtained in routine quantum chemical calculations refer to the unobservable hypothetical equilibrium structure of the molecule.

In this regard, the problem of comparing and mutually complementing the experimental and calculated data arises, and the solution of this problem requires further development.

We are pleased to invite you to present your works in this Special Issue, which considers examples of the joint use of experimental and calculated data and the problems that arise in this connection.

Prof. Dr. Georgiy V. Girichev
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. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. 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

  • molecular structure
  • nature of chemical bonding
  • IR spectra
  • EA spectra
  • NMR
  • XRD
  • DFT
  • ab initio

Published Papers (2 papers)

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Research

10 pages, 2835 KiB  
Article
Luminescence of In(III)Cl-etioporphyrin-I
by Andrey I. Koptyaev, Yuriy A. Zhabanov, Georgy L. Pakhomov, Piotr P. Pershukevich, Serguei M. Arabei and Pavel A. Stuzhin
Int. J. Mol. Sci. 2023, 24(20), 15168; https://doi.org/10.3390/ijms242015168 - 14 Oct 2023
Viewed by 710
Abstract
The luminescent and photophysical properties of the etioporphyrin-I complex with indium(III) chloride, InCl-EtioP-I were experimentally studied at room and liquid nitrogen temperatures in pure and mixed toluene solutions. At 77 K, in a 1:2 mixture of toluene with diethyl ether, the quantum yield [...] Read more.
The luminescent and photophysical properties of the etioporphyrin-I complex with indium(III) chloride, InCl-EtioP-I were experimentally studied at room and liquid nitrogen temperatures in pure and mixed toluene solutions. At 77 K, in a 1:2 mixture of toluene with diethyl ether, the quantum yield of phosphorescence reaches 10.2%, while the duration of phosphorescence is 17 ms. At these conditions, the ratio of phosphorescence-to-fluorescence integral intensities is equal to 26.1, which is the highest for complexes of this type. At 298 K, the quantum yield of the singlet oxygen generation is maximal in pure toluene (81%). Quantum-chemical calculations of absorption and fluorescence spectra at temperatures of 77 K and 298 K qualitatively coincide with the experimental data. The InCl-EtioP-I compound will further be used as a photoresponsive material in thin-film optoelectronic devices. Full article
(This article belongs to the Special Issue Theoretical Calculations in Materials Sciences: Molecular Structure and Spectra)
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15 pages, 3665 KiB  
Article
Molecular Structure of Gaseous Oxopivalate Co(II): Electronic States of Various Multiplicities
by Nina I. Giricheva, Valery V. Sliznev, Andrey S. Alikhanyan, Ekaterina A. Morozova and Georgiy V. Girichev
Int. J. Mol. Sci. 2023, 24(17), 13224; https://doi.org/10.3390/ijms241713224 - 25 Aug 2023
Viewed by 948
Abstract
Synchronous electron diffraction/mass spectrometry was used to study the composition and structure of molecular forms existing in a saturated vapor of cobalt(II) oxopivalate at T = 410 K. It was found that monomeric complexes Co4O(piv)6 dominate in the vapor. The [...] Read more.
Synchronous electron diffraction/mass spectrometry was used to study the composition and structure of molecular forms existing in a saturated vapor of cobalt(II) oxopivalate at T = 410 K. It was found that monomeric complexes Co4O(piv)6 dominate in the vapor. The complex geometry possesses the C3 symmetry with bond lengths Co–Oc = 1.975(5) Å and Co–O = 1.963(5) Å, as well as bond angles Oc–Co–O = 111.8(3)°, Co–Oc–Co = 110.4(6)°, O–Co–O = 107.1(3)° in the central OcCo4 fragment and four OcCoO3 fragments. The presence of an open 3d shell for each Co atom leads to the possibility of the existence of electronic states of the Co4O(piv)6 complex with Multiplicities 1, 3, 5, 7, 9, 11, and 13. For them, the CASSCF and XMCQDPT2 calculations predict similar energies, identical shapes of active orbitals, and geometric parameters, the difference between which is comparable with the error of determination by the electron diffraction experiment. QTAIM and NBO analysis show that the Co–Oc and Co–O bonds can be attributed to ionic (or coordination) bonds with a significant contribution of the covalent component. The high volatility and simple vapor composition make it possible to recommend cobalt (II) oxopivalate as precursors in the preparation of oxide films or coatings in the CVD technologies. The features of the electronic and geometric structure of the Co4O(piv)6 complex allows for the conclude that only a very small change in energy is required for the transition from antiferromagnetically to ferromagnetically coupled Co atoms. Full article
(This article belongs to the Special Issue Theoretical Calculations in Materials Sciences: Molecular Structure and Spectra)
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