Le professeur Robert ZALESNY donnera une conférence « A Tale Of A Bridge: Linking The Interaction Types With Spectroscopic Observables » le Mardi 20 Juin 2023 à 14h en salle Marie-Curie du CEISAM.
A TALE OF A BRIDGE: LINKING THE INTERACTION TYPES WITH SPECTROSCOPIC OBSERVABLES
Robert Zaleśny
Faculty of Chemistry, Wrocław University of Science and Technology,
Wyb. Wyspiańskiego 27, 50-370 Wrocław, Poland
E-mail: robert.zalesny@pwr.edu.pl
Keywords
vibrational spectroscopy, infrared spectra, molecular complexes, intermolecular interactions, interaction energy decomposition
Abstract
The theory of intermolecular interactions is key for the understanding of chemical phenomena at various scales. Thanks to the long-standing developments the theory is based on solid quantum-mechanical grounds and nowadays there is a palette of computer codes allowing for the partition of intermolecular interaction energies at various levels of approximations.
The results of intermolecular interaction decompositions are available for plethora of atomic and molecular complexes, thus enriching our understanding about how the basic interaction types govern the structure and stability of molecular complexes and organization at larger scales. The effect of intermolecular interactions can be tracked through spectroscopic signatures, including infrared spectroscopy. The aim of the talk is to demonstrate a pioneering analysis of spectral changes in the infrared spectra upon formation of molecular complexes in terms of intermolecular interaction types: electrostatic, exchange, induction and dispersion. The newly developed approach will be applied to the analysis of infrared spectra of hydrogen-bonded, halogen-bonded and stacked systems.
Contact : Denis JACQUEMIN