scholarly journals Structure and Hydrogen Bonds of Hydrophobic Deep Eutectic Solvent‐Aqueous Liquid‐Liquid Interfaces

AIChE Journal ◽  
2021 ◽  
Author(s):  
Usman L. Abbas ◽  
Qi Qiao ◽  
Manh Tien Nguyen ◽  
Jian Shi ◽  
Qing Shao
Keyword(s):  
Hydrogen Bonds ◽  
Deep Eutectic Solvent ◽  
Liquid Interfaces

scholarly journals Structure and Hydrogen Bonds of Hydrophobic Deep Eutectic Solvent-Aqueous Liquid-Liquid Interfaces

2021 ◽  
Author(s):  
Usman Abbas ◽  
Qi Qiao ◽  
Manh Tien Nguyen ◽  
Jian Shi ◽  
Qing Shao
Keyword(s):  
Dipole Moment ◽  
Hydrogen Bonds ◽  
Deep Eutectic Solvent ◽  
Deep Eutectic Solvents ◽  
Decanoic Acid ◽  
Structural Features ◽  
Liquid Interface ◽  
Organic Substrates ◽  
Liquid Interfaces ◽  
Extraction Ability

Hydrophobic deep eutectic solvents (DESs) emerge as candidates to extract organic substrates from aqueous solutions. The DES-aqueous liquid-liquid interface plays a vital role in the extraction ability of hydrophobic DES because the non-bulk structure of molecules at the interface could cause thermodynamic and kinetic barriers. One question is how the DES compositions affect the structural features of the DES-aqueous liquid-liquid interface. We investigate the density profile, dipole moment and hydrogen bonds of eight hydrophobic DES-aqueous liquid-liquid interfaces using molecular dynamics simulations. The eight DESs are composed of four organic compounds: decanoic acid, menthol, thymol, and lidocaine. The simulation results show the variations of dipole moment and hydrogen bond structure and dynamics at the liquid-liquid interfaces. Such variations could influence the extraction ability of DES through adjusting the partition and kinetics of organic substrates in the DES-aqueous biphasic systems.

scholarly journals The Entropy of Deep Eutectic Solvent Formation

Entropy ◽  
2018 ◽  
Vol 20 (7) ◽  
pp. 524 ◽  
Author(s):  
Yizhak Marcus
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Freezing Point ◽  
Deep Eutectic Solvent ◽  
Deep Eutectic Solvents ◽  
Mutual Relationship ◽  
Hydrogen Bond Acceptor ◽  
Solvent Formation ◽  
Liquid Binary Mixtures

The standard entropies S298°E of deep eutectic solvents (DESs), which are liquid binary mixtures of a hydrogen bond acceptor component and a hydrogen bod donor one, are calculated from their molecular volumes, derived from their densities or crystal structures. These values are compared with those of the components—pro-rated according to the DES composition—to obtain the standard entropies of DES formation ΔfS. These quantities are positive, due to the increased number and kinds of hydrogen bonds present in the DESs relative to those in the components. The ΔfS values are also compared with the freezing point depressions of the DESs ΔfusT/K, but no general conclusions on their mutual relationship could be drawn.

Use of molecular overlap to predict intermolecular repulsion in N... H-O hydrogen bonds

1998 ◽  
Vol 95 (3) ◽  
pp. 525-537 ◽  
Author(s):  
I. NOBELI S. L. PRICE R. J. WHEATLEY
Keyword(s):  
Hydrogen Bonds

On symmetrical O-H-O hydrogen bonds

1964 ◽  
Vol 25 (5) ◽  
pp. 487-492 ◽  
Author(s):  
R.E. Rundle
Keyword(s):  
Hydrogen Bonds

Recovery of metabolites from natural deep eutectic solvent matrices by countercurrent separation

Planta Medica ◽  
2015 ◽  
Vol 81 (11) ◽  
Author(s):  
Y Liu ◽  
J Garzon ◽  
JB Friesen ◽  
DC Lankin ◽  
JB McAlpine ◽  
...  
Keyword(s):  
Deep Eutectic Solvent ◽  
Natural Deep Eutectic Solvent

A Crystallographic Study of Bis[S-benzyl-5-bromo-2-oxoindolin-3-ylidenemethanehydrazonthioate] Disulfide Solvated with Dimethylsulfoxide

2012 ◽  
Vol 9 (2) ◽  
pp. 87
Author(s):  
Mohd Abdul Fatah Abdul Manan ◽  
M. Ibrahim M. Tahir ◽  
Karen A. Crouse ◽  
Fiona N.-F. How ◽  
David J. Watkin
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Solvent Molecule ◽  
Site Occupancy ◽  
Unit Cell Parameters ◽  
Intermolecular Hydrogen Bonds ◽  
Triclinic Space Group ◽  
Cell Parameters ◽  
Crystallographic Study ◽  
Thiol Form

The crystal structure of the title compound has been determined. The compound crystallized in the triclinic space group P -1, Z = 2, V = 1839 .42( 18) A3 and unit cell parameters a= 11. 0460( 6) A, b = 13 .3180(7) A, c=13. 7321 (8) A, a = 80.659(3 )0, b = 69 .800(3 )0 and g = 77 .007 (2)0 with one disordered dimethylsulfoxide solvent molecule with the sulfur and oxygen atoms are distributed over two sites; S101/S102 [site occupancy factors: 0.6035/0.3965] and 0130/0131 [site occupancy factor 0.3965/0.6035]. The C22-S2 l and C 19-S20 bond distances of 1. 779(7) A and 1. 788(8) A indicate that both of the molecules are connected by the disulfide bond [S20-S21 2.055(2) A] in its thiol form. The crystal structure reveals that both of the 5-bromoisatin moieties are trans with respect to the [S21-S20 and CI 9-Nl 8] and [S20-S21 and C22-N23] bonds whereas the benzyl group from the dithiocarbazate are in the cis configuration with respect to [S21-S20 and C19-S44] and [S20-S21 and C22-S36] bonds. The crystal structure is further stabilized by intermolecular hydrogen bonds of N9-H35···O16 formed between the two molecules and N28-H281 ···O130, N28-H281 ···O131 and C4 l-H4 l l ···O 131 with the solvent molecule.

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