An eutectic mixture of tetrabutylammonium bromide and octanol in the molar ratio 1-10 exhibited a melting point of -17°C. This system was investigated by means of infrared spectroscopy, in the liquid and in the solid state. Classical molecular dynamics was performed to study the fine details of the hydrogen bond interactions established in the mixture. Both octanol and the mixtures displayed an almost featureless far-infrared spectrum in the liquid state but it becomes highly structured in the solid phase. DFT calculations suggest that new vibrational modes appearing in the mixture at low temperatures may be related to the population of the higher energy conformers of the alcohol. Mid-infrared spectroscopy measurements evidenced no shift of the CH stretching bands in the mixture compared to the starting materials, while the OH stretching are blue shifted by a few cm-1. Consistently, molecular dynamics provides a picture of the mixture in which part of the hydrogen bonds (HB) of pure octanol is replaced by weaker HB formed with the Br anion. Due to these interactions the ionic couple becomes more separated. In agreement with this model, the lengths of all HB are much larger than those observed in mixtures containing acids reported in previous studies.

An eutectic mixture in the tetrabutylammonium bromide‐octanol system. Macroscopic and microscopic points of view / Di Muzio, Simone; Trequattrini, Francesco; Palumbo, Oriele; Roy, Pascale; Brubach, Jean-Blaise; Paolone, Annalisa. - In: CHEMPHYSCHEM. - ISSN 1439-4235. - (2024), pp. 1-10. [10.1002/cphc.202400219]

An eutectic mixture in the tetrabutylammonium bromide‐octanol system. Macroscopic and microscopic points of view

Di Muzio, Simone
;
Trequattrini, Francesco
;
Palumbo, Oriele
;
Roy, Pascale
;
Paolone, Annalisa
2024

Abstract

An eutectic mixture of tetrabutylammonium bromide and octanol in the molar ratio 1-10 exhibited a melting point of -17°C. This system was investigated by means of infrared spectroscopy, in the liquid and in the solid state. Classical molecular dynamics was performed to study the fine details of the hydrogen bond interactions established in the mixture. Both octanol and the mixtures displayed an almost featureless far-infrared spectrum in the liquid state but it becomes highly structured in the solid phase. DFT calculations suggest that new vibrational modes appearing in the mixture at low temperatures may be related to the population of the higher energy conformers of the alcohol. Mid-infrared spectroscopy measurements evidenced no shift of the CH stretching bands in the mixture compared to the starting materials, while the OH stretching are blue shifted by a few cm-1. Consistently, molecular dynamics provides a picture of the mixture in which part of the hydrogen bonds (HB) of pure octanol is replaced by weaker HB formed with the Br anion. Due to these interactions the ionic couple becomes more separated. In agreement with this model, the lengths of all HB are much larger than those observed in mixtures containing acids reported in previous studies.
2024
deep-eutectic solvents; infrared spectroscopy; molecular dyanamics
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An eutectic mixture in the tetrabutylammonium bromide‐octanol system. Macroscopic and microscopic points of view / Di Muzio, Simone; Trequattrini, Francesco; Palumbo, Oriele; Roy, Pascale; Brubach, Jean-Blaise; Paolone, Annalisa. - In: CHEMPHYSCHEM. - ISSN 1439-4235. - (2024), pp. 1-10. [10.1002/cphc.202400219]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/1711008
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