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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.
Afiliación
  • Di Muzio S; Istituto dei Sistemi Complessi, Consiglio Nazionale delle Ricerche, Piazzale Aldo Moro 5, 00185, Rome, Italy.
  • Trequattrini F; Department of Chemistry, Sapienza University of Rome, Piazzale Aldo Moro 5, 00185, Rome, Italy.
  • Palumbo O; Istituto dei Sistemi Complessi, Consiglio Nazionale delle Ricerche, Piazzale Aldo Moro 5, 00185, Rome, Italy.
  • Roy P; Department of Physics, Sapienza University of Rome, Piazzale Aldo Moro 5, 00185, Rome, Italy.
  • Brubach JB; Istituto dei Sistemi Complessi, Consiglio Nazionale delle Ricerche, Piazzale Aldo Moro 5, 00185, Rome, Italy.
  • Paolone A; Synchrotron Soleil, L'Orme des Merisier, 91190, Saint-Aubin, France.
Chemphyschem ; 25(16): e202400219, 2024 Aug 19.
Article en En | MEDLINE | ID: mdl-38726706
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.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Chemphyschem Asunto de la revista: BIOFISICA / QUIMICA Año: 2024 Tipo del documento: Article País de afiliación: Italia Pais de publicación: Alemania
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Chemphyschem Asunto de la revista: BIOFISICA / QUIMICA Año: 2024 Tipo del documento: Article País de afiliación: Italia Pais de publicación: Alemania