The structure of liquid perfluoro Tert-Butanol using Infrared, Raman and X-Ray scattering analyzed by quantum DFT calculations and molecular Dynamics
authors Cabaco, MI; Besnard, M; Cruz, C; Morgado, P; Silva, GMC; Filipe, EJM; Coutinho, JAP; Danten, Y
nationality International
journal CHEMICAL PHYSICS LETTERS
author keywords Structure of liquid perfluoro-tert-butanol; IR and Raman spectroscopies and X-ray; diffraction; Quantum DFT calculations; Molecular Dynamics simulations
keywords T-BUTYL ALCOHOL; ASSOCIATION; DIFFRACTION; SPECTRA; OH; TEMPERATURE; MIXTURES; IR
abstract 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.
publisher ELSEVIER
issn 0009-2614
isbn 1873-4448
year published 2021
volume 779
digital object identifier (doi) 10.1016/j.cplett.2021.138844
web of science category 7
subject category Chemistry, Physical; Physics, Atomic, Molecular & Chemical
unique article identifier WOS:000684997400009
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journal analysis (jcr 2019):
journal impact factor 2.029
5 year journal impact factor 1.724
category normalized journal impact factor percentile 40.473
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