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Molecular Structure of Macroheterocyclic Compounds
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Molecular Structure of Macroheterocyclic Compounds

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Macromolecules".

Deadline for manuscript submissions: closed (30 January 2024) | Viewed by 2941

Special Issue Editors

Dr. Yuriy A. Zhabanov

E-Mail Website
Guest Editor
Department of Physics, Ivanovo State University of Chemistry and Technology, Sheremetevsky Avenue 7, 153000 Ivanovo, Russia
Interests: DFT; sublimation enthalpies; molecular and electronic structure; mass spectrometry; gas electron diffraction
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 design of new analogues of porphyrins and porphyrazines with various structures of the coordination center and periphery of the macrocycle, and the determination of their physico-chemical properties are perspective areas in the chemistry of the macrocyclic compounds. The modification of the coordination cavity size, as well as the type and number of central atoms, makes it possible to control the specific physico-chemical properties. The practical application of macroheterocyclic compounds in new areas, such as nonlinear optics, semiconductor and liquid crystal materials, sensor devices, oncology, etc., requires the expansion of their molecular architecture and methods of its construction. Moreover, it is necessary to increase the number of studies devoted to the determination of the relationship between the geometric and electronic structure of molecules and its reactivity under various external conditions as a basis in the development of new materials for the implementation of aimed processes.

We are pleased to invite you to present your works in this Special Issue, which considers experimental and calculated data on the structure of macroheterocyclic compounds.

Dr. Yuriy A. Zhabanov
Prof. Dr. Georgiy V. Girichev
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 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

  • macroheterocycles
  • molecular structure
  • electronic structure
  • XRD
  • DFT
  • ab initio

Published Papers (2 papers)

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Research

16 pages, 2751 KiB  
Article
Geometry and UV-Vis Spectra of Au3+ Complexes with Hydrazones Derived from Pyridoxal 5′-Phosphate: A DFT Study
by Oleg A. Pimenov, Konstantin V. Grazhdan, Maksim N. Zavalishin and George A. Gamov
Int. J. Mol. Sci. 2023, 24(9), 8412; https://doi.org/10.3390/ijms24098412 - 7 May 2023
Cited by 2 | Viewed by 1299
Abstract
Gold(III) complexes with different ligands can provide researchers with a measure against pathogenic microorganisms with antibiotic resistance. We reported in our previous paper that the UV-Vis spectra of different protonated species of complexes formed by gold(III) and five hydrazones derived from pyridoxal 5′-phosphate [...] Read more.
Gold(III) complexes with different ligands can provide researchers with a measure against pathogenic microorganisms with antibiotic resistance. We reported in our previous paper that the UV-Vis spectra of different protonated species of complexes formed by gold(III) and five hydrazones derived from pyridoxal 5′-phosphate are similar to each other and to the spectra of free protonated hydrazones. The present paper focuses on the reasons of the noted similarity in electron absorption spectra. The geometry of different protonated species of complexes of gold(III) and hydrazones (15 structures in total) was optimized using the density functional theory (DFT). The coordination polyhedron of gold(III) bond critical points were further studied to identify the symmetry of the gold coordination sphere and the type of interactions that hold the complex together. The UV-Vis spectra were calculated using TD DFT methods. The molecular orbitals were analyzed to interpret the calculated spectra. Full article
(This article belongs to the Special Issue Molecular Structure of Macroheterocyclic Compounds)
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9 pages, 24452 KiB  
Communication
Iron(II) Complexes with Porphyrin and Tetrabenzoporphyrin: CASSCF/MCQDPT2 Study of the Electronic Structures and UV–Vis Spectra by sTD-DFT
by Alexey V. Eroshin, Andrey I. Koptyaev, Arseniy A. Otlyotov, Yury Minenkov and Yuriy A. Zhabanov
Int. J. Mol. Sci. 2023, 24(8), 7070; https://doi.org/10.3390/ijms24087070 - 11 Apr 2023
Cited by 2 | Viewed by 1196
Abstract
The geometry and electronic structures of iron(II) complexes with porphyrin (FeP) and tetrabenzoporphyrin (FeTBP) in ground and low-lying excited electronic states are determined by DFT (PBE0/def2-TZVP) calculations and the complete active space self-consistent field (CASSCF) method, followed by the [...] Read more.
The geometry and electronic structures of iron(II) complexes with porphyrin (FeP) and tetrabenzoporphyrin (FeTBP) in ground and low-lying excited electronic states are determined by DFT (PBE0/def2-TZVP) calculations and the complete active space self-consistent field (CASSCF) method, followed by the multiconfigurational quasi-degenerate second-order perturbation theory (MCQDPT2) approach to determine the dynamic electron correlation. The minima on the potential energy surfaces (PESs) of the ground (3A2g) and low-lying, high-spin (5A1g) electronic states correspond to the planar structures of FeP and FeTBP with D4h symmetry. According to the results of the MCQDPT2 calculations, the wave functions of the 3A2g and 5A1g electronic states are single determinant. The electronic absorption (UV–Vis) spectra of FeP and FeTBP are simulated within the framework of the simplified time-dependent density functional theory (sTDDFT) approach with the use of the long-range corrected CAM-B3LYP function. The most intensive bands of the UV–Vis spectra of FeP and FeTBP occur in the Soret near-UV region of 370–390 nm. Full article
(This article belongs to the Special Issue Molecular Structure of Macroheterocyclic Compounds)
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