Weak chemical interactions such are hydrogen and halogen bonds are of utmost importance in biochemistry and supramolecular chemistry. They have a very interesting nature, which involves electrostatic interactions and repulsive and attractive orbital interactions. Students will investigate the nature of these interactions by decomposition of the interaction energy, by setting up molecular orbital diagrams, and by evaluating the electronic density rearrangements. Phenomena such as cooperativity and resonance-assisted can be understood. Besides the well-known hydrogen and halogen bonding, other intermolecular interactions are investigated by these methods such as metallophilic interactions, chalcogen bonding, pnictogen bonding, and (coinage, main-group, ...) metal bonding to name a few.

 

Secondary Electrostatic Interaction Model Revised: Prediction Comes Mainly from Measuring Charge Accumulation in Hydrogen-Bonded Monomers

S. C. C. van der Lubbe, F. Zaccaria, X. Sun, C. Fonseca Guerra

J. Am. Chem. Soc. 2019, 141, 4878-4885 (Cover)

 

Hydrogen bond strength of CC and GG pairs is determined by steric repulsion: electrostatics and charge transfer overruled

S. C. C. van der Lubbe, C. Fonseca Guerra

Chem. Eur. J. 2017, 23, 10249-10253 (Cover)

 

Relevance of Orbital Interactions and Pauli Repulsion in the Metal-Metal Bond of Coinage Metals

M. B. Brands, J. Nitsch, C. Fonseca Guerra

Inorg. Chem. 2018, 57, 2603-2608