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Transforming dreams into reality: a fairy-tale wedding of chemistry with quantum mechanics

  • Marco Antonio Chaer Nascimento ORCID logo EMAIL logo
Veröffentlicht/Copyright: 5. August 2025
Pure and Applied Chemistry
Aus der Zeitschrift Pure and Applied Chemistry Band 97 Heft 10

Abstract

As the atomic theory of matter became more established and accepted by the majority of the scientific community, chemists began to dream about the possibility of understanding the physical and chemical properties of different substances in terms of their microscopic composition. Identifying the constituent elements of a substance and their respective proportions allowed chemists to characterize it by a “chemical formula.” It did not take long for chemists to realize that substances could have different properties even though they had the same “chemical formula” and to conclude that it was not enough to identify the constituent elements of a substance. It was essential to determine how the atoms of those elements were arranged spatially. Thus, chemists began to realize that the physical and chemical properties of a substance were closely related to its “molecular structure.” The dream now seemed less impossible and more fascinating: how to arrange a certain group of atoms spatially in order to obtain a molecule with specific physical and chemical properties? However, in addition to knowing the spatial arrangement of the atoms in a molecule, it was necessary to know how these atoms are connected, that is, what the “chemical structure” of the molecule was and what was the origin of the “chemical bond”. The end of the century before last and the first quarter of the last century were the scenery of a fantastic revolution in our knowledge of the atomic structure of matter. Benefiting from this development, chemists began to have at their disposal powerful instruments for the microscopic analysis of the macroscopic properties of chemical systems: quantum mechanics as well as classical and quantum statistical mechanics. Finally, in the last 40 years, with the availability of personal computers and sophisticated multifunctional “software”, the dream began to become reality, and the development of what we now call Quantum Chemistry had an enormous impact on chemistry. However, in order to have a clear measure of the extent of this impact, it is essential to reconstruct the environment in which Chemistry found itself at the end of the 19th century, with all its difficulties and uncertainties. Only then will the reader be able to understand the incredible change brought about by the application of quantum mechanics to Chemistry. This reconstruction will be done by following the evolution of three concepts that form the pillars of modern chemistry: molecular structure, chemical structure and chemical bonding.

Keywords: Chemical bonding; chemical formula; chemical structure; molecular structure; quantum interference; quantum mechanics; quantum science and technology
Corresponding author: Marco Antonio Chaer Nascimento, Instituto de Química, Universidade Federal do Rio de Janeiro, Cidade Universitária, CT Bloco A sala 412, Rio de Janeiro, RJ, 21941-909, Brazil, e-mail:
Article note: A collection of invited papers to celebrate the UN’s proclamation of 2025 as the International Year of Quantum Science and Technology.

Funding source: Fundação Carlos Chagas Filho de Amparo à Pesquisa do Estado do Rio de Janeiro

Award Identifier / Grant number: E-26/203.965/2024

Funding source: Conselho Nacional de Desenvolvimento Científico e Tecnológico

Award Identifier / Grant number: 307924/2019-0

Acknowledgments

The author thanks professors Manuel Yáñez and Russell Boyd, editors of the special issue of Pure and Applied Chemistry to celebrate the International Year of Quantum Science and Technology, for the invitation to submit a contribution. He also thanks Dr. David Wilian Oliveira de Sousa for preparing Figs. 6–9.

  1. Research ethics: Not applicable.

  2. Informed consent: Not applicable.

  3. Author contributions: The author has accepted responsibility for the entire content of this manuscript and approved its submission.

  4. Use of Large Language Models, AI and Machine Learning Tools: Not at all.

  5. Conflict of interest: The author states no conflict of interest.

  6. Research funding: Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq 307924/2019-0) and Fundação Carlos Chagas Filho de Amparo à Pesquisa do Estado do Rio de Janeiro (FAPERJ, E-26/203.965/2024).

  7. Data availability: All the data is presented in the paper.

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Received: 2025-04-30
Accepted: 2025-06-20
Published Online: 2025-08-05
Published in Print: 2025-10-27

© 2025 IUPAC & De Gruyter

Artikel in diesem Heft

  1. Frontmatter
  2. Review Articles
  3. Minimum energy path methods and reactivity for enzyme reaction mechanisms: a perspective
  4. The quantum revolution in enzymatic chemistry: combining quantum and classical mechanics to understand biochemical processes
  5. A quantum chemical perspective of photoactivated biological functions
  6. Does chemistry need more physics?
  7. Rotational dynamics of ATP synthase: mechanical constraints and energy dissipative channels
  8. Transforming dreams into reality: a fairy-tale wedding of chemistry with quantum mechanics
  9. The quantum chemistry revolution and the instrumental revolution as evidenced by the Nobel Prizes in chemistry
  10. Influence of symmetry on the second-order NLO properties: insights from the few state approximations
  11. The dichotomy between chemical concepts and numbers after almost 100 years of quantum chemistry: conceptual density functional theory as a case study
  12. How ‘de facto variational’ are fully iterative, approximate iterative, and quasiperturbative coupled cluster methods near equilibrium geometries?
  13. Electronic structure of methyl radical photodissociation
  14. Bridging experiment and theory: a computational exploration of UMG-SP3 dynamics
  15. Research Articles
  16. O–Li⋯O and C–Li⋯C lithium bonds in small closed shell and open shell systems as analogues of hydrogen bonds
  17. Metal–ligand bonding and noncovalent interactions of mutated myoglobin proteins: a quantum mechanical study
https://doi.org/10.1515/pac-2025-0505
Schlagwörter für diesen Artikel
Chemical bonding; chemical formula; chemical structure; molecular structure; quantum interference; quantum mechanics; quantum science and technology

Artikel in diesem Heft

  1. Frontmatter
  2. Review Articles
  3. Minimum energy path methods and reactivity for enzyme reaction mechanisms: a perspective
  4. The quantum revolution in enzymatic chemistry: combining quantum and classical mechanics to understand biochemical processes
  5. A quantum chemical perspective of photoactivated biological functions
  6. Does chemistry need more physics?
  7. Rotational dynamics of ATP synthase: mechanical constraints and energy dissipative channels
  8. Transforming dreams into reality: a fairy-tale wedding of chemistry with quantum mechanics
  9. The quantum chemistry revolution and the instrumental revolution as evidenced by the Nobel Prizes in chemistry
  10. Influence of symmetry on the second-order NLO properties: insights from the few state approximations
  11. The dichotomy between chemical concepts and numbers after almost 100 years of quantum chemistry: conceptual density functional theory as a case study
  12. How ‘de facto variational’ are fully iterative, approximate iterative, and quasiperturbative coupled cluster methods near equilibrium geometries?
  13. Electronic structure of methyl radical photodissociation
  14. Bridging experiment and theory: a computational exploration of UMG-SP3 dynamics
  15. Research Articles
  16. O–Li⋯O and C–Li⋯C lithium bonds in small closed shell and open shell systems as analogues of hydrogen bonds
  17. Metal–ligand bonding and noncovalent interactions of mutated myoglobin proteins: a quantum mechanical study
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