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Publication details

Document type
Journal articles

Document subtype
Full paper

Title
Using solvatochromic probes to investigate intermolecular interactions in 1,4-dioxane/methanol/acetonitrile solvent mixtures

Participants in the publication
Ricardo Nunes (Author)
Nélson Nunes (Author)
Ruben Elvas-Leitão (Author)
CQE-Ciências - Centro de Química Estrutural-Ciências
Filomena Martins (Author)
Dep. Química e Bioquímica
CQB - Centro de Química e Bioquímica 

Scope
International

Refereeing
Yes

Summary
UV–Vis absorption spectra of five solvatochromic probes namely, betaine (30), 4-nitrophenol, 4-nitroanisole, 4-nitroaniline and N,N-dimethyl-4-nitroaniline, were obtained at 298.15?K in the binary systems 1,4-dioxane/methanol (MeOH) and 1,4-dioxane/acetonitrile (MeCN), and in the ternary system 1,4-dioxane/methanol/acetonitrile, in a total of 40 new solvent mixtures. Preferential solvation trends were assessed through the Bosch and Rosès formalism for the binary mixtures, and the extended model approach for the ternary mixture, thus allowing the setting up of a preferential solvation order for all entities present in solution, including solvent “complexes”. Synergistic behaviors were spotted in most binary mixtures involving 1,4-dioxane but not in the ternary system which is dominated by a combination of contributions from the three underlying binary mixtures.\\\\n\\\\nKamlet-Taft parameters π*, α and β were also computed for all 40 systems and their variation with composition was thoroughly examined. The addition of small amounts of 1,4-dioxane to the mixtures was seen to cause a significant variation in π*, whereas on the other extreme, in dioxane rich mixtures, a large effect in α was observed, particularly for the system 1,4-dioxane/methanol.

Date of Submisson/Request
2018-05-17
Date of Acceptance
2018-06-18
Date of Publication
2018-06-20

Institution
FACULDADE DE CIÊNCIAS DA UNIVERSIDADE DE LISBOA

Where published
Journal of Molecular Liquids

Publication Identifiers
ISSN - 0167-7322

Publisher
Elsevier BV

Volume
266

Number of pages
10
Starting page
259
Last page
268

Document Identifiers
DOI - https://doi.org/10.1016/j.molliq.2018.06.071
URL - http://dx.doi.org/10.1016/j.molliq.2018.06.071

Rankings
SCIMAGO Q1 (2018) - 0.862 - Spectroscopy
SCIMAGO Q2 (2018) - 0.862 - Physical and Theoretical Chemistry
SCOPUS Q1 (2017) - 0.849 - Spectroscopy
SCOPUS Q1 (2017) - 0.849 - Physical and Theoretical Chemistry
Web Of Science Q1 (2018) - 4.561 - PHYSICS, ATOMIC, MOLECULAR & CHEMICAL - SCIE
Web Of Science Q2 (2018) - 4.561 - CHEMISTRY, PHYSICAL - SCIE

Keywords
Solvatochromic probes Kamlet-Taft parameters Solvent exchange models Preferential solvation Binary and ternary mixtures 1 4-Dioxane


Export

APA
Ricardo Nunes, Nélson Nunes, Ruben Elvas-Leitão, Filomena Martins, (2018). Using solvatochromic probes to investigate intermolecular interactions in 1,4-dioxane/methanol/acetonitrile solvent mixtures. Journal of Molecular Liquids, 266, 259-268. ISSN 0167-7322. eISSN . http://dx.doi.org/10.1016/j.molliq.2018.06.071

IEEE
Ricardo Nunes, Nélson Nunes, Ruben Elvas-Leitão, Filomena Martins, "Using solvatochromic probes to investigate intermolecular interactions in 1,4-dioxane/methanol/acetonitrile solvent mixtures" in Journal of Molecular Liquids, vol. 266, pp. 259-268, 2018. 10.1016/j.molliq.2018.06.071

BIBTEX
@article{37368, author = {Ricardo Nunes and Nélson Nunes and Ruben Elvas-Leitão and Filomena Martins}, title = {Using solvatochromic probes to investigate intermolecular interactions in 1,4-dioxane/methanol/acetonitrile solvent mixtures}, journal = {Journal of Molecular Liquids}, year = 2018, pages = {259-268}, volume = 266 }