Quantum chemistry of molecules in solution. A brief historical perspective
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Manuel F. Ruiz-López
Abstract
Calculating the wave function and the properties of a molecule in solution is a common procedure today that can be performed with a variety of methods. However, the study of solvated systems did not begin with the establishment of the Schrodinger equation in 1926 and the development of the first methods in computational chemistry. In fact, it took until 1973 to see the first self-consistent field equations that included the electrostatic potential of the solvent. It took another two decades for computational methods and solvent models to become consolidated, with an explosion of applications in the 1990s. This article briefly describes that fascinating story.
Acknowledgments
The author is grateful to the University of Lorraine and the French CNRS for their continuous support.
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Research ethics: Not applicable.
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Informed consent: Not applicable.
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Author contributions: The author has accepted responsibility for the entire content of this manuscript and approved its submission.
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Use of Large Language Models, AI and Machine Learning Tools: None declared.
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Conflict of interest: The author states no conflict of interest.
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Research funding: None declared.
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Data availability: Not applicable.
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Artikel in diesem Heft
- Frontmatter
- IUPAC Technical Report
- Acid dissociation constants in selected dipolar non-hydrogen-bond-donor solvents (IUPAC Technical Report)
- Preface
- Introduction to the Special Issue of “The International Year of Quantum”
- Review Articles
- Quantum chemistry of molecules in solution. A brief historical perspective
- From Hückel to Clar: a block-localized description of aromatic systems
- Exploring potential energy surfaces
- Unlocking the chemistry facilitated by enzymes that process nucleic acids using quantum mechanical and combined quantum mechanics–molecular mechanics techniques
- Hypothetical heterocyclic carbenes
- Is relativistic quantum chemistry a good theory of everything?
- When theory came first: a review of theoretical chemical predictions ahead of experiments
- Research Articles
- Exploring reaction dynamics involving post-transition state bifurcations based on quantum mechanical ambimodal transition states
- Molecular aromaticity: a quantum phenomenon
- Using topology for understanding your computational results
- The role of ion-pair on the olefin polymerization reactivity of zirconium bis(phenoxy-imine) catalyst: quantum mechanical study and its beyond
- Theoretical insights on the structure and stability of the [C2, H3, P, O] isomeric family
Artikel in diesem Heft
- Frontmatter
- IUPAC Technical Report
- Acid dissociation constants in selected dipolar non-hydrogen-bond-donor solvents (IUPAC Technical Report)
- Preface
- Introduction to the Special Issue of “The International Year of Quantum”
- Review Articles
- Quantum chemistry of molecules in solution. A brief historical perspective
- From Hückel to Clar: a block-localized description of aromatic systems
- Exploring potential energy surfaces
- Unlocking the chemistry facilitated by enzymes that process nucleic acids using quantum mechanical and combined quantum mechanics–molecular mechanics techniques
- Hypothetical heterocyclic carbenes
- Is relativistic quantum chemistry a good theory of everything?
- When theory came first: a review of theoretical chemical predictions ahead of experiments
- Research Articles
- Exploring reaction dynamics involving post-transition state bifurcations based on quantum mechanical ambimodal transition states
- Molecular aromaticity: a quantum phenomenon
- Using topology for understanding your computational results
- The role of ion-pair on the olefin polymerization reactivity of zirconium bis(phenoxy-imine) catalyst: quantum mechanical study and its beyond
- Theoretical insights on the structure and stability of the [C2, H3, P, O] isomeric family
