Deep Eutectic Solvents In The Spotlight: How Can Inelastic Neutron Scattering Spectroscopy Do It?

by Dr Pedro D. Vaz (Champalimaud Clinical Center, Champalimaud Foundation)

Monday 25 Nov 2024, 14:30 → 15:30 Europe/Berlin

PH HS 3 (Physics Department)

The study of deep eutectic solvents (DES) has emerged as a prominent topic in modern chemistry, owing to their distinctive properties and promising applications. The term "deep eutectic" describes a mixture that has a melting point lower than that of its individual components. This phenomenon arises from the creation of new intermolecular interactions, amongst the DES components – a hydrogen bond donor (HBD) and a hydrogen bond acceptor (HBA) – leading to negative deviations from ideal behavior [1].

Our work relies on the use of vibrational spectroscopy data from Infrared (IR), Raman and Inelastic Neutron Scattering (INS) techniques to assess the systems experimentally. Simulations using both discrete and periodic models are used to describe and assess the experimental systems in an iterative process. This falls under the concept of Computational Spectroscopy (CS) where one can use information from experimental vibrational spectroscopy data (but not limited to…) to build structural models that are more realistic and can be validated by simulation data than more orthodox approaches. This is relevant in the case where no crystallographic structures are available.

The combination of inelastic neutron scattering (INS) spectroscopy and periodic density functional theory calculations allows us to shed light on the behavior of deep eutectic solvents. This seminar will focus on how this combination can assess and correlate different phenomena with key properties in the system at the molecular level [2].

 

References

[1] C. F. Araujo, J. A. P. Coutinho, M. M. Nolasco, S. F. Parker, P. J. A. Ribeiro-Claro, S. Rudić, B. I. G. Soares and P. D. Vaz. Phys Chem Chem Phys 19 (2017), 17998.

[2] M. M. Nolasco, S. N. Pedro, C. Vilela, P. D. Vaz, P. Ribeiro-Claro, S. Rudić, S. F. Parker, C. S.R. Freire, M. G. Freire, A. J. D. Silvestre. Front Phys 10 (2022) 834571.