PhD conferral Stephanie C.C. van der Lubbe

10/16/2019

15:45

Aula, Vrije Universiteit Amsterdam

The Nature of Hydrogen Bonds

Stephanie C.C. van der Lubbe

Prof.Dr. C. Fonseca Guerra & Prof.Dr. F.M. Bickelhaupt

Amsterdam Institute for Molecules, Medicines and Systems

Sciences

PhD conferral

Hydrogen bonds play a crucial role in fundamental biochemical processes and many applicative fields. An in-depth understanding of the nature of hydrogen bonds is therefore essential. However, the hydrogen bond mechanism is a complex interplay between different attractive and repulsive energy components (see Figure), whose importance depend on the molecular system. As such, the nature of hydrogen bonds is still subject of an ongoing debate.

hydrogen bonds

Understanding the hydrogen bonding mechanism
During her PhD, Stephanie van der Lubbe studied the nature of hydrogen bonds from a quantum chemical perspective by using density functional theory in combination with energy decomposition analyses and Kohn-Sham molecular orbital theory. The research, led by professor Célia Fonseca Guerra, provides new insights into the hydrogen bonding mechanism. For example, it is shown that the quantum chemical repulsion between filled molecular orbitals (i.e. Pauli repulsion) can play a decisive role for relative hydrogen bond strengths and lengths, and that the secondary electrostatic interaction model has predictive power because it indirectly measures the monomeric charge accumulation. The results highlight the importance of using quantum chemical methods for predicting and understanding the hydrogen bonding mechanism.