Computational Chemistry Modelling and Simulations of Finite Systems

Unique features of hydrogen and halogen bonding

Not scheduled

25m

Évora

Invited Talk

Speaker

Prof. Célia Fonseca Guerra (Department of Chemistry, Vrije Universiteit Amsterdam )

Description

Hydrogen bonds are omnipresent in biological and supramolecular chemistry. Nevertheless, they are still mostly represented in an oversimplified manner (positively charged hydrogen attracts close-by negatively charged heteroatom) which is easy to use but often fails to explain or even qualitatively reproduce experimental findings. In my lecture, I present a state-of-the art physical model, based on quantitative molecular orbital theory, which enables a quantum-mechanically sound, yet intuitive approach to the interesting complexity of the hydrogen bond. The latter can be dissected into understandable contributions such as covalent bonding and Pauli repulsion between occupied orbitals. Complex and seemingly exotic phenomena are unraveled and explained in a unified manner. Furthermore, the similarities between hydrogen and halogen bonding are addressed.
similarities between hydrogen and halogen bonding are addressed.

Different aspects of the nature of hydrogen-bonded systems.

References

1. C. Nieuwland, S. J. Lekanne Deprez, C. de Vries, C. Fonseca Guerra, Chem. Eur. J. 2023, e202300850
2. G. Paragi, C. Fonseca Guerra, Chem. Eur. J. 2017, 23, 3042
3. L. de Azevedo Santos, D. Cesario, P. Vermeeren, S. C. C. van der Lubbe, F. Nunzi, C. Fonseca Guerra, ChemPlusChem 2022, 86, e202100436.
4. P. Vermeeren, L. P. Wolters, G. Paragi, C. Fonseca Guerra, ChemPlusChem 2021, 86, 812-819
5. L. Guillaumes, S. Simon, C. Fonseca Guerra, ChemistryOpen 2015, 4, 318.
6. S. C. C. van der Lubbe, C. Fonseca Guerra, Chem. Eur. J. 2017, 23, 10249.
7. A. A. Grosch, S. C. C. van der Lubbe, C. Fonseca Guerra, J. Phys. Chem. A 2018, 122, 1813.
8. S. C. C. van der Lubbe, F. Zaccaria, X. Sun, C. Fonseca Guerra, J. Am. Chem. Soc. 2019, 141, 4878.
9. C. Nieuwland, C. Fonseca Guerra, Chem. Eur. J. 2022, 28, e202200755.
10. C. Nieuwland, P. Vermeeren, F. M. Bickelhaupt, C. Fonseca Guerra, J. Comput. Chem. 2023, accepted