The Structure of Liquid Perfluoro Tert-Butanol using Infrared, Raman and X-Ray Scattering analyzed by Quantum DFT calculations and Molecular Dynamics

M. Isabel Cabaço (1) , Marcel Besnard (2, 1) , Carlos Cruz (1) , Pedro Morgado (1) , Gonçalo M.C. Silva (1) , Eduardo J.M. Filipe (1) , João A.P. Coutinho (3) , Yann Danten (2)

1 ULISBOA - Universidade de Lisboa = University of Lisbon
2 ISM - Institut des Sciences Moléculaires
3 CICECO

The state of aggregation of room temperature liquid perfluoro tert-butanol (TBF) has been assessed in comparison with that of its hydrogenated homologue (TBH). This study has been performed using vibrational spectroscopy (Raman scattering and infrared absorption) and Xray diffraction, analyzed by quantum DFT calculations and Molecular Dynamics simulations. In contrast with TBH, in which large oligomers (aggregates of 4 to 6 molecules) predominate, TBF was found to mainly consist of monomers and dimers. The strongly acidic properties of this molecule, due to the electron-withdrawing effect of its CF 3 groups, plays a relevant role in making it a poorly associated alcohol.

Domaines: Chimie théorique et/ou physique

M. Isabel Cabaço, Marcel Besnard, Carlos Cruz, Pedro Morgado, Gonçalo M.C. Silva, et al.. The Structure of Liquid Perfluoro Tert-Butanol using Infrared, Raman and X-Ray Scattering analyzed by Quantum DFT calculations and Molecular Dynamics. Chemical Physics Letters, 2021, 779, pp.138844. ⟨10.1016/j.cplett.2021.138844⟩. ⟨hal-03452084⟩