The path towards type V deep eutectic solvents: inductive effects and steric hindrance in the system <i>tert</i>-butanol plus perfluoro <i>tert</i>-butanol

• Tipo: Artigo em Revista Científica Internacional
• Data: 2023

Autores

Vaz, ICM (Autor) Outra; Ana I M C L Lobo Ferreira (Autor) FCUP; Silva, GMC (Autor) Outra; Morgado, P (Autor) Outra; Abranches, DO (Autor) Outra; Bastos, M (Autor) FCUP; Luis M N B F Santos (Autor) FCUP; Filipe, EJM (Autor) Outra; Coutinho, JAP (Autor) Outra

Revista

Título: Physical Chemistry Chemical Physics

Vol. 25

ISSN: 1463-9076

Editora: Royal Society of Chemistry

Indexação

ISI Web of Knowledge - 0 Citações

Scopus - 1 Citação

Outras Informações

ID Authenticus: P-00Y-70H

DOI: 10.1039/d3cp00701d

Abstract (EN): The solid-liquid phase behaviour of two tertiary alcohols, perfluoro-tert-butanol and tert-butanol, was studied here using experimental (ITC, DSC and density measurements) and theoretical (MD simulations) approaches. The phase diagram of the binary mixture reveals highly negative deviations from ideality at low concentrations, as well as the formation of co-crystals and is characterized by two eutectic points, a congruent melting point and a peritectic reaction corresponding to TBH : TBF stoichiometries of 2 : 1 and 1 : 1 respectively. Excess molar enthalpies and volumes were calculated, showing negative and positive deviations from ideality, respectively. The effect of acidity, stereochemical hindrance and phobic effects and how they affect intermolecular interactions in these binary mixtures is discussed, with the aim of designing and fine-tuning type V deep eutectic solvents. The results showed that the fluorination of tertiary alcohols can be used for the tuning of the mixing properties and solid-liquid phase diagrams.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 10