Tribute to Manuel Yáñez and Otilia Mó

González, Leticia; Alcamı́, Manuel; Martín, Fernando Mora

doi:10.1021/acs.jpca.8b03669

Cited by 2 publications

(4 citation statements)

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“…The findings point to an enlargement of the hydrodynamic radius depending on an increase of the EtOAc fraction in the ternary mixture. The exact interactions behind this observation have not been fully understood but might be related to phenomena known from literature [28][29][30]. Further investigations with the help of other spectroscopic methods are underway.…”

Section: Resultsmentioning

confidence: 90%

“…The fact that EtOH follows the trend of Cy can be caused by the fact that EtOH has the tendency to form dimers in the presence of nonpolar solvents, especially if water is absent. However, this could not be verified via NMR spectroscopy so far and has to be further investigated to prove this hypothesis [28][29][30]. The change in the composition of the solvent mixture alters the diffusion coefficient of the different components leading to varying hydrodynamic radii of the molecules in the mixture.…”

Section: Permeate Fluxesmentioning

confidence: 95%

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Homogeneous Catalyst Recycling and Separation of a Multicomponent Mixture Using Organic Solvent Nanofiltration

et al. 2019

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In homogeneous catalysis, the application of organic solvent nanofiltration (OSN) has become a well‐known alternative to common recycling methods. Even though some OSN membranes are commercially available, their classification and the scope of application have to be determined for the specific solvent mixture. The commercial membrane Evoniks DuraMem® 300 was tested in a mixture of ethanol, ethyl acetate, and cyclohexane with magnesium triflate as possible catalyst. The cross permeate fluxes were measured for two transmembrane pressures and the hydrodynamic radii of the components were determined. Some of the components in the ternary mixture are retained, which makes the membrane also suitable for fractioning thereof.

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Section: Resultsmentioning

confidence: 90%

Section: Permeate Fluxesmentioning

confidence: 95%

Homogeneous Catalyst Recycling and Separation of a Multicomponent Mixture Using Organic Solvent Nanofiltration

et al. 2019

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“…Nevertheless, few authors have been interested in small ethanol clusters up to the ethanol hexamer. [2,4,9,[11][12][13] Most of the investigations supported the fact that cyclic isomers are the most favored structures of the ethanol clusters. As far as experimental studies are concerned, IR spectra of the ethanol clusters in both liquid and gas phases have been reported.…”

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confidence: 99%

“…One of the reasons of this complexity is the high number of possible stable structures of the ethanol monomer (there are three isoenergetic isomers of the ethanol monomer: gauche−, trans, and gauche+ related to the value of the CCOH dihedral angles −60 , 180 , and +60 , respectively). [2][3][4] Most of the investigations performed on ethanol clusters are limited to the ethanol dimer due to difficulties arising from the exploration of the potential energy surfaces (PESs) of the ethanol clusters. [2,3,[5][6][7][8][9][10][11] Reliable investigations performed on the ethanol dimer,…”

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confidence: 99%

Theoretical infrared spectrum of the ethanol hexamer

Malloum

Fifen

Conradie

2020

Int J of Quantum Chemistry

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The hydrogen bond network of ethanol clusters is among the most complex hydrogen bond networks of molecular clusters. One of the reasons of its complexity arises from the number of possible ethanol monomers (there are three isoenergetic isomers of the ethanol monomer). This leads to difficulties in the exploration of potential energy surfaces (PESs) of ethanol clusters. In this work, we have explored the PES of the ethanol hexamer at the MP2/aug-cc-pVDZ level of theory. We have provided structures and their relative stability at 0 K and for temperatures ranging from 20 to 400 K in the gas phase. These structures are used to compute the theoretical infrared (IR) spectrum of the ethanol hexamer at the MP2/aug-cc-pVDZ level of theory. As a result, 98 different structures have been investigated, and six isomers are reported to be the most isoenergetically stable structures of the ethanol hexamer. These isomers are folded cyclic structures in which the stability is enhanced by the implication of CHÁ Á ÁO interactions. Our investigations show that the PES of the ethanol hexamer is very flat, yielding several isoenergetic structures. Furthermore, we have noted that several isomers contribute to the population of the ethanol hexamer at high temperatures. As far as the IR spectroscopic study is concerned, we have found that the IR spectra of the most stable structures are in good agreement with the experiment.Considering this agreement, these structures are used to assign the experimental peaks in the CH-stretching region. We concluded that the stability of the structures of the ethanol hexamer is related both to OHÁ Á ÁO hydrogen bonds and CHÁ Á ÁO interactions. Overall, we have found that the IR spectrum of the ethanol hexamer, calculated from the contribution of all the possible stable structures weighted by their probability, excellently reproduce the experimental spectrum of the ethanol hexamer. K E Y W O R D S ethanol clusters, ethanol hexamer, infrared spectrum, relative population, Voigt profile 1 | INTRODUCTIONLiquid ethanol has important applications in industries, and it is widely used as a solvent in chemical processes. Besides, ethanol has many applications in medicine and pharmacology. [1] Understanding of some properties of liquid ethanol is related to the hydrogen bond networks of ethanol clusters (EtOH) n . The hydrogen bond networks of the ethanol clusters are among the most complex hydrogen bond networks in molecular clusters. One of the reasons of this complexity is the high number of possible stable structures of the ethanol monomer (there are three isoenergetic isomers of the ethanol monomer: gauche−, trans, and gauche+ related to the value of the CCOH dihedral angles −60 , 180 , and +60 , respectively). [2][3][4] Most of the investigations performed on ethanol clusters are limited to the ethanol dimer due to difficulties arising from the exploration of the potential energy surfaces (PESs) of the ethanol clusters. [2,3,[5][6][7][8][9][10][11] Reliable investigations performed on the ethanol dimer,

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Tribute to Manuel Yáñez and Otilia Mó

Cited by 2 publications

References 0 publications

Homogeneous Catalyst Recycling and Separation of a Multicomponent Mixture Using Organic Solvent Nanofiltration

Homogeneous Catalyst Recycling and Separation of a Multicomponent Mixture Using Organic Solvent Nanofiltration

Theoretical infrared spectrum of the ethanol hexamer

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