Breaking the Structure of Liquid Hydrogenated Alcohols Using Perfluorinated tert-Butanol: A Multitechnique Approach (Infrared, Raman, and X-ray Scattering) Analyzed by DFT and Molecular Dynamics Calculations

[Image: see text] The state of aggregation at room temperature of tert-butanol (TBH) and perfluoro tert-butanol (TBF) liquid mixtures is assessed by vibrational spectroscopy (Raman and infrared) and X-ray diffraction and analyzed using density functional theory (DFT) and molecular dynamics (MD) simu...

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Detalles Bibliográficos
Autores principales: Cabaço, M. Isabel, Besnard, Marcel, Cruz, Carlos, Morgado, Pedro, Silva, Gonçalo M. C., Filipe, Eduardo J. M., Coutinho, João A. P., Danten, Yann
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9776561/
https://www.ncbi.nlm.nih.gov/pubmed/35230118
http://dx.doi.org/10.1021/acs.jpcb.1c10776

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