The structure of liquid perfluoro Tert-Butanol using Infrared, Raman and X-Ray scattering analyzed by quantum DFT calculations and molecular Dynamics

• Published in: Chemical physics letters 2021-09, Vol.779, p.138844, Article 138844
• Main Authors: Isabel Cabaço, M., Besnard, Marcel, Cruz, Carlos, Morgado, Pedro, Silva, Gonçalo M.C., Filipe, Eduardo J.M., Coutinho, João A.P., Danten, Yann
• Format: Article
• Language: English
• Subjects: Chemical Sciences; IR and Raman spectroscopies and X-ray diffraction; Molecular Dynamics simulations; or physical chemistry; Quantum DFT calculations; Structure of liquid perfluoro-tert-butanol; Theoretical and
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2021.138844

[Display omitted] •State of aggregation in liquid perfluoro-tert-butanol.•Infrared absorption, Raman scattering and X-ray diffraction.•Quantum DFT calculations.•Molecular Dynamics simulations. 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 X-ray 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 CF3 groups, plays a relevant role in making it a poorly associated alcohol.