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Molecular Structure, Electronic and Vibrational Spectra: Experiment and Theoretical Calculations in Fundamental Science and Materials Science

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: 20 June 2025 | Viewed by 5823

Special Issue Editor

Prof. Dr. Georgiy V. Girichev

E-Mail Website
Guest Editor
Department of Physics, Ivanovo State University of Chemistry and Technology, Sheremetevskiy Avenue 7, 153000 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 the experiment and in quantum chemical calculations.

The experimental data refers 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 manifests itself in the results of XRD structure analysis and in 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 would like to invite you to submit your works in this Special Issue, which considers examples of the successful combination of experimental and computational data or, conversely, the problems that arise along the way.

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

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Published Papers (4 papers)

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Research

13 pages, 7826 KiB  
Article
Design, Synthesis, and Tribological Behavior of an Eco-Friendly Methylbenzotriazole-Amide Derivative
by Fan Yang, Zenghui Li, Hongmei Yang, Yanan Zhao, Xiuli Sun and Yong Tang
Int. J. Mol. Sci. 2025, 26(3), 1112; https://doi.org/10.3390/ijms26031112 - 27 Jan 2025
Viewed by 614
Abstract
Recently, researchers have been committed to boosting the environmental friendliness and functional performance of multifunctional additives. In this study, an eco-friendly methylbenzotriazole-amide derivative (MeBz-2-C18) was designed and synthesized, with ethylamine serving as the linkage between methylbenzotriazole and the oleoyl chain. The structure of [...] Read more.
Recently, researchers have been committed to boosting the environmental friendliness and functional performance of multifunctional additives. In this study, an eco-friendly methylbenzotriazole-amide derivative (MeBz-2-C18) was designed and synthesized, with ethylamine serving as the linkage between methylbenzotriazole and the oleoyl chain. The structure of MeBz-2-C18 was characterized by nuclear magnetic resonance (NMR), high-resolution mass spectrometry (HR-MS), Fourier-transform infrared spectroscopy (FT-IR), and thermogravimetric analysis (TGA). Subsequently, the storage stability and tribological behavior of MeBz-2-C18 and the commercial benzotriazole oleamide salt (T406) were comparatively evaluated. The covalently-bonded MeBz-2-C18 exhibits superior thermal stability, along with boosted storage stability and tribological performance in the synthetic base oil. Specifically, 0.5 wt.% addition of MeBz-2-C18 and T406 can reduce the average wear scar diameter (ave. WSD) by 21.6% and 13.9%, respectively. To further explore the micro-mechanism, the electrostatic potential (ESP) and worn surfaces were analyzed with scanning electron microscope-energy dispersive spectrometer (SEM–EDS), X-ray photoelectron spectroscopy (XPS), and density functional theory (DFT) calculations. The results show that MeBz-2-C18 possesses stronger adsorption on the metal surface, and its amide bond preferentially breaks during friction. This reduces the interfacial shear force and promotes the film formation of iron oxides, thus resulting in superior tribological performance. Full article
(This article belongs to the Special Issue Molecular Structure, Electronic and Vibrational Spectra: Experiment and Theoretical Calculations in Fundamental Science and Materials Science)
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17 pages, 6361 KiB  
Article
Supramolecular Structure of Sulfonamide-Substituted Silatranes: Quantum Chemical DFT Calculations
by Nina N. Chipanina, Sergey N. Adamovich, Arailym M. Nalibayeva, Yerlan N. Abdikalykov, Larisa P. Oznobikhina, Elizaveta N. Oborina and Igor B. Rozentsveig
Int. J. Mol. Sci. 2024, 25(22), 11920; https://doi.org/10.3390/ijms252211920 - 6 Nov 2024
Viewed by 904
Abstract
The supramolecular structure of the crystal products–N-[2-chloro-2-(silatranyl)ethyl]-4-nitro-benzenesulfonamide 4d and N-chloro-N-[2-chloro-1-(silatran-1-yl-methyl)ethyl]benzene-sulfonamide 5a was established by X-ray diffraction analysis data, FTIR spectroscopy and DFT quantum chemical calculations. Their crystal lattice is formed by cyclic dimers with intermolecular hydrogen NH∙∙∙O-Si bonds [...] Read more.
The supramolecular structure of the crystal products–N-[2-chloro-2-(silatranyl)ethyl]-4-nitro-benzenesulfonamide 4d and N-chloro-N-[2-chloro-1-(silatran-1-yl-methyl)ethyl]benzene-sulfonamide 5a was established by X-ray diffraction analysis data, FTIR spectroscopy and DFT quantum chemical calculations. Their crystal lattice is formed by cyclic dimers with intermolecular hydrogen NH∙∙∙O-Si bonds and CH∙∙∙O=S short contacts. The distribution of electron density in the monomers was determined using quantum chemical calculations of their molecular electrostatic potential (MESP) in an isolated state (in gas) and in a polar medium. The transition from covalent N–Si bonds in crystal compounds and polar medium to non-covalent N∙∙∙Si bonds happened while performing the calculations on the monomer molecules and their dimers in gas. The effect of intermolecular interactions on the strength of the N–Si and N∙∙∙Si bonds in molecules was evaluated through calculations of their complexes with H2O and DMSO. Full article
(This article belongs to the Special Issue Molecular Structure, Electronic and Vibrational Spectra: Experiment and Theoretical Calculations in Fundamental Science and Materials Science)
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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 1113
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 Molecular Structure, Electronic and Vibrational Spectra: Experiment and Theoretical Calculations in Fundamental Science and Materials Science)
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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
Cited by 1 | Viewed by 1448
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 Molecular Structure, Electronic and Vibrational Spectra: Experiment and Theoretical Calculations in Fundamental Science and Materials Science)
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