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Quantum chemical concept of oxidation states

  • Sergey G. Semenov , Marina E. Bedrina and Vladimir A. Klemeshev EMAIL logo
Published/Copyright: March 7, 2025
Zeitschrift für Naturforschung A
From the journal Zeitschrift für Naturforschung A Volume 80 Issue 4

Abstract

The concept of the oxidation state of an atom in a chemical compound is formulated in terms of the quantum theory of many-electron systems and illustrated by calculations of oxidation numbers of calcium(I, II), phosphorus(0–V), sulfur(0–VI), fluorine(–I), oxygen(–II), and krypton(0) in CaCB11H6Cl6, CaCB11H12, CaC5H5, C a ( C 5 H 5 ) 2 , Ca@C60, P@C60, PF, PF3, PF5, POF3, P4O6, P4O10, SO, OSSO, SO2, SF2, SF4, SF6, SOF4, SO2F2, S3O9, and Kr@C60 molecules. In [ P O 4 ] 3 − @ a q u a , [ P 3 O 9 ] 3 − @ a q u a , [ P F 6 ] − @ a q u a , [ S O 3 ] 2 − @ a q u a , and [ S O 4 ] 2 − @ a q u a ions, high oxidation states of phosphorus(V) and sulfur(IV, VI) are realized.

Keywords: atom in molecule; localized states; oxidation number
Corresponding author: Vladimir A. Klemeshev, Saint Petersburg State University, St. Petersburg 199034, Russia, E-mail: 

Funding source: Russian Science Foundation

Award Identifier / Grant number: Grant No. 20-13-00225

  1. Research ethics: Not applicable.

  2. Informed consent: Not applicable.

  3. Author contributions: All authors have accepted responsibility for the entire content of this manuscript and approved its submission.

  4. Use of Large Language Models, AI and Machine Learning Tools: None declared.

  5. Conflict of interest: The authors state no conflict of interest.

  6. Research funding: The authors are very grateful to the Russian Science Foundation (Grant No. 20-13-00225).

  7. Data availability: Not applicable.

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Received: 2025-01-17
Accepted: 2025-02-17
Published Online: 2025-03-07
Published in Print: 2025-04-28

© 2025 Walter de Gruyter GmbH, Berlin/Boston

Articles in the same Issue

  1. Frontmatter
  2. Atomic, Molecular & Optical Physics
  3. Quantum chemical concept of oxidation states
  4. Dynamical Systems & Nonlinear Phenomena
  5. Comparative study of novel solitary wave solutions with unveiling bifurcation and chaotic structure modelled by stochastic dynamical system
  6. Fundamental Concepts of Physical Science
  7. Fermi motion in nucleons and the generalized Heisenberg uncertainty relation
  8. Hydrodynamics & Plasma Physics
  9. Stability and convection in compressible partially ionized plasma layers: nonlinear and linear analysis
  10. Solid State Physics & Materials Science
  11. Effective medium theory of a concentric metamaterial bifunctional cloak
  12. Morphological impact on energy storage properties of 2D-MoS2 and its nanocomposites: a comprehensive review
  13. Exploring the implications of CoCrFeNiCu high entropy alloy coatings on tribomechanical, wetting behavior, and interfacial microstructural characterizations in microwave-clad AISI 304 stainless steels
https://doi.org/10.1515/zna-2025-0020
Keywords for this article
atom in molecule; localized states; oxidation number

Articles in the same Issue

  1. Frontmatter
  2. Atomic, Molecular & Optical Physics
  3. Quantum chemical concept of oxidation states
  4. Dynamical Systems & Nonlinear Phenomena
  5. Comparative study of novel solitary wave solutions with unveiling bifurcation and chaotic structure modelled by stochastic dynamical system
  6. Fundamental Concepts of Physical Science
  7. Fermi motion in nucleons and the generalized Heisenberg uncertainty relation
  8. Hydrodynamics & Plasma Physics
  9. Stability and convection in compressible partially ionized plasma layers: nonlinear and linear analysis
  10. Solid State Physics & Materials Science
  11. Effective medium theory of a concentric metamaterial bifunctional cloak
  12. Morphological impact on energy storage properties of 2D-MoS2 and its nanocomposites: a comprehensive review
  13. Exploring the implications of CoCrFeNiCu high entropy alloy coatings on tribomechanical, wetting behavior, and interfacial microstructural characterizations in microwave-clad AISI 304 stainless steels
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