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Tytuł pozycji:

The Role of Charge Transfer in the Formation of Type I Deep Eutectic Solvent-Analogous Ionic Liquid Mixtures.

Tytuł:
The Role of Charge Transfer in the Formation of Type I Deep Eutectic Solvent-Analogous Ionic Liquid Mixtures.
Autorzy:
Abranches DO; CICECO-Aveiro Institute of Materials, Department of Chemistry, University of Aveiro, 3810-193 Aveiro, Portugal. .
Schaeffer N; CICECO-Aveiro Institute of Materials, Department of Chemistry, University of Aveiro, 3810-193 Aveiro, Portugal. .
Silva LP; CICECO-Aveiro Institute of Materials, Department of Chemistry, University of Aveiro, 3810-193 Aveiro, Portugal. .
Martins MAR; CICECO-Aveiro Institute of Materials, Department of Chemistry, University of Aveiro, 3810-193 Aveiro, Portugal. .; Associate Laboratory LSRE-LCM, Instituto Politécnico de Bragança, Campus de Santa Apolónia, 5300-253 Bragança, Portugal. .; Centro de Investigação de Montanha (CIMO), Instituto Politécnico de Bragança, Campus de Santa Apolónia, 5300-253 Bragança, Portugal. .
Pinho SP; Associate Laboratory LSRE-LCM, Instituto Politécnico de Bragança, Campus de Santa Apolónia, 5300-253 Bragança, Portugal. .; Centro de Investigação de Montanha (CIMO), Instituto Politécnico de Bragança, Campus de Santa Apolónia, 5300-253 Bragança, Portugal. .
Coutinho JAP; CICECO-Aveiro Institute of Materials, Department of Chemistry, University of Aveiro, 3810-193 Aveiro, Portugal. .
Źródło:
Molecules (Basel, Switzerland) [Molecules] 2019 Oct 14; Vol. 24 (20). Date of Electronic Publication: 2019 Oct 14.
Typ publikacji:
Journal Article
Język:
English
Imprint Name(s):
Original Publication: Basel, Switzerland : MDPI, c1995-
MeSH Terms:
Coordination Complexes/*chemistry
Ionic Liquids/*chemistry
Solvents/*chemistry
Cations/chemistry ; Chlorides/chemistry ; Hydrogen Bonding ; Molecular Dynamics Simulation ; Molecular Structure ; Quaternary Ammonium Compounds/chemistry ; Urea/chemistry
References:
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Grant Information:
POCI-01-0145-FEDER-007679 Centro de Investigação em Materiais Cerâmicos e Compósitos; FCT UID/CTM/50011/2019 Fundação para a Ciência e a Tecnologia; POCI-01-0145-FEDER-006984 Associate Laboratory LSRE-LCM; FCT UID/EQU/50020/2019 Fundação para a Ciência e a Tecnologia; POCI-01-0145-FEDER-016403 MultiBiorefinery; NORTE-01-0145-FEDER-000006 NORTE 2020; SFRH/BD/135976/2018 Fundação para a Ciência e a Tecnologia
Contributed Indexing:
Keywords: charge transfer; deep eutectic solvents; ionic liquid mixtures; molecular dynamics; quaternary ammonium; solid–liquid equilibria
Substance Nomenclature:
0 (Cations)
0 (Chlorides)
0 (Coordination Complexes)
0 (Ionic Liquids)
0 (Quaternary Ammonium Compounds)
0 (Solvents)
8W8T17847W (Urea)
H0W55235FC (tetramethylammonium)
Entry Date(s):
Date Created: 20191017 Date Completed: 20200218 Latest Revision: 20200218
Update Code:
20240105
PubMed Central ID:
PMC6832115
DOI:
10.3390/molecules24203687
PMID:
31614959
Czasopismo naukowe
It was recently shown that tetramethylammonium chloride presented negative deviations to ideality when mixed with tetraethylammonium chloride or tetrapropylammonium chloride, leading to a strong decrease of the melting points of these salt mixtures, in a behavior akin to that observed in the formation of deep eutectic solvents. To better rationalize this unexpected melting point depression between two structurally similar compounds devoid of dominant hydrogen bonding capability, new solid-liquid equilibria data for tetramethylammonium-based systems were measured and analyzed in this work. Molecular dynamics was used to show that the strong negative deviations from ideality presented by these systems arise from a synergetic share of the chloride ions. A transfer of chloride ions seems to occur from the bigger cation in the mixture (which possesses a more disperse charge) to the smaller cation (tetramethylammonium), resembling the formation of metal-chloride complexes in type I deep eutectic solvents. This rearrangement of the charged species leads to an energetic stabilization of both components in the mixture, inducing the negative deviations to the ideality observed. The conclusions presented herein emphasize the often-neglected contribution of charge delocalization in deep eutectic solvents formation and its applicability toward the design of new ionic liquid mixtures.
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