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dc.contributor.author
Inafuku, Maximiliano Nelson
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dc.contributor.author
Marceca, Ernesto José
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dc.date.available
2021-10-02T02:38:30Z
dc.date.issued
2020-08-24
dc.identifier.citation
Inafuku, Maximiliano Nelson; Marceca, Ernesto José; Carbonyl stretch of CH…O hydrogen-bonded methyl acetate in supercritical trifluoromethane; American Institute of Physics; Journal of Chemical Physics; 153; 8; 24-8-2020; 1-9
dc.identifier.issn
0021-9606
dc.identifier.uri
http://hdl.handle.net/11336/142364
dc.description.abstract
Infrared spectroscopy in the gas phase was used to study the formation reaction of the CH⋯O hydrogen bonding complex involving the CH group of trifluoromethane, as a hydrogen donor, and the carbonyl group of methyl acetate, as a hydrogen acceptor, under different (T, p) conditions. The hydrogen-bonded carbonyl stretch of the molecular pair was monitored in dilute mixtures of methyl acetate in trifluoromethane at near-critical temperatures, from gas- to liquid-like densities. In the gas region, it was possible to discriminate the carbonyl signal of the hydrogen-bonded complex from that of the free ester and have access to their relative concentration. The equilibrium constant of the hydrogen bonding reaction and the standard enthalpy and entropy changes in the process were determined using the spectroscopic data. CH⋯O bonding was favored by lowering temperature or pressurizing F3CH in the mixture, remaining essentially no free carbonyl groups about the critical density. The carbonyl band of the hydrogen-bonded pair appeared as a single symmetric peak up to liquid-like densities, suggesting that the 1:1 methyl acetate-trifluoromethane complex has the most abundant stoichiometry. Spectral features as frequency shift and bandwidth of the hydrogen-bonded carbonyl were studied as a function of temperature and solvent-density. A bathochromic (red) vibrational shift was registered for the bound carbonyl band against density, with a sudden change in behavior in the near-critical region, while the width of this band remains mostly unresponsive.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Institute of Physics
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
HYDROGEN BOND
dc.subject
INTERMOLECULAR INTERACTION
dc.subject
SUPERCRITICAL FLUIDS
dc.subject
CRITICAL PHENOMENA
dc.subject.classification
Físico-Química, Ciencia de los Polímeros, Electroquímica
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Carbonyl stretch of CH…O hydrogen-bonded methyl acetate in supercritical trifluoromethane
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2021-09-07T18:34:56Z
dc.journal.volume
153
dc.journal.number
8
dc.journal.pagination
1-9
dc.journal.pais
Estados Unidos
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dc.description.fil
Fil: Inafuku, Maximiliano Nelson. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina
dc.description.fil
Fil: Marceca, Ernesto José. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina
dc.journal.title
Journal of Chemical Physics
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1063/5.0019058
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/5.0019058
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