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


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.




Chemistry, Physical; Physics, Atomic, Molecular & Chemical


Cabaco, MI; Besnard, M; Cruz, C; Morgado, P; Silva, GMC; Filipe, EJM; Coutinho, JAP; Danten, Y

nossos autores


Acknowledgements The authors are pleased to thank Professor Laura Ilharco, Marta Coelho and Dr. Thierry Buffeteau for providing infrared facilities. We are indebted to Professor Jack Yarwood for critically reading the manuscript and for his comments. The authors gratefully acknowledge the support provided by the HPC resources and allocations of computing time from GENCI (IDRIS) and the facilities of the Mesocentre de Calcul Informatique Aquitain (MCIA) of the University of Bordeaux and des Pays de l'Adour. This work was partly developed within the scope of the project CICECO-Aveiro Institute of Materials, UIDB/50011/2020 & UIDP/50011/2020, financed by na-tional funds through the FCT/MEC and when appropriate co-financed by FEDER under the PT2020 Partnership Agreement. The authors also acknowledge financial support from FCT through CeFEMA strategic projects UID/CTM/04540/2013 and UID/CTM/04540/2019; and European Union and FCT through Grant M-ERA-NET2/0006/2016 (CellColor) .

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