Hydration and ion association of aqueous choline chloride and chlorocholine chloride

Shaukat, Saadia; Fedotova, M. V.; Kruchinin, Sergey E.; Bešter‐Rogač, Marija; Podlipnik, Črtomir; Buchner, Richard

doi:10.1039/c9cp01016e

Cited by 27 publications

(16 citation statements)

References 69 publications

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“…101 The numbers vary between 2 and 3 justifying the presence of bi or tri coordinated water molecules. Similar results were found when the effective hydration number of choline was monitored in aqueous choline chloride solutions by Shaukat et al 102 The average hydrogen bond numbers in the ternary mixtures considered in the present study are influenced by both choline and urea molecules and a properly designed similar experiment, on the mixtures with higher reline wt% can in principle confirm the presence of bi and tri coordinated water molecules. The formation of a proper tetrahedral water structure requires four hydrogen-bonded partners but it is evident that successful tetra coordination (blue bar) is maximum in the case of W-UC (4:2) which is 20% of the total hydrogen-bonded network.…”

Section: Microscopic Origin Of Structural Recoverysupporting

confidence: 91%

Microscopic structural features of water in aqueous–reline mixtures of varying compositions

Sarkar

Maity

Chakrabarti

2021

Phys. Chem. Chem. Phys.

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Section: Microscopic Origin Of Structural Recoverysupporting

confidence: 91%

Microscopic structural features of water in aqueous–reline mixtures of varying compositions

Sarkar

Maity

Chakrabarti

2021

Phys. Chem. Chem. Phys.

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“…Association constants in the range of 2 M −1 were found by Shaukat et al . by means of dielectric spectroscopy for aqueous choline chloride solutions [79] . They assigned the

K_{A}

’s to a solvent‐shared ion pair (SIP) configuration.…”

Section: Resultsmentioning

confidence: 99%

“…Association constants in the range of 2 M À 1 were found by Shaukat et al by means of dielectric spectroscopy for aqueous choline chloride solutions. [79] They assigned the K A 's to a solvent-shared ion pair (SIP) configuration. From the obtained energies the interactions involving the À OH group are on the limit for weak H-bonds, which is in the range of 8-17 kJ/mol.…”

Section: (A)) a Downfield Shift Indicates Amentioning

confidence: 99%

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Solvation and Ion‐Pairing Effects of Choline Acetate Electrolyte in Protic and Aprotic Solvents Studied by NMR Titrations

et al. 2021

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Choline-based electrolytes have been proposed as environmentally friendly and low-cost alternatives for secondary zinc air batteries. Choline acetate [Ch] + [OAc] À in protic (D 2 O) and aprotic (DMSO-d 6 ) solvents has been studied by means of concentration-dependent 1 H NMR, viscosity, and density measurements. The viscosities have been calculated on the basis of the Jones-Dole equation and showed that the dominant contribution originates from short-range ion-solvent interactions. Site-specific association affinities were assigned from NMR chemical shift titrations. In DMSO-d 6 , the hydroxyl group of choline was found to have the smallest dissociation constant followed by the methyl group of acetate. The corresponding Gibbs energies at low concentration were found to be in agreement with a solvent-separated ion pair (2SIP) configuration, whereas at concentrations above 300 mM, a solventshared ion pair (SIP) configuration was assigned. For [Ch] + [OAc] À in D 2 O, association effects were found to be weaker, attributed to the high dielectric constant of the solvent. On time scales on the order of 100 ms, NMR linewidth perturbations indicated a change in the local rotational dynamics of the ions, attributed to short-range cation-solvent interactions and not to solvent viscosity. At 184 mM, �40 % of the cations in DMSO-d 6 and �10 % in D 2 O were found to exhibit short-range interactions, as indicated by the linewidth perturbations. It was found that at about 300 mM, the ions in DMSO-d 6 exhibit a transition from free to collective translational dynamics on time scales on the order of 400 ms. In DMSO-d 6 , both ions were found to be almost equally solvated, whereas in D 2 O solvation of acetate was stronger, as indicated by the obtained effective hydrodynamic radii. For [Ch] + [OAc] À in DMSO-d 6 , the results suggest a solvent-shared ion association with weak H-bonding interactions for concentrations between 0.3-1 M. Overall, the extent of ion association in solvents such as DMSO is not expected to significantly limit charge transport and hinder the performance of choline-based electrolytes.[a] E.

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“…The 3D-RISM method [24][25] with the 3D-Kovalenko-Hirata closure was used to describe hydration of CoV-2/hACE2 and CoV/hACE2 complexes. These calculations describe hydration on a molecular-atom level and has proven their power in many successful studies of ion / molecule hydration, including various biocompounds [26][27][28][29][30][31][32][33][34][35][36]. In the framework of 3D-RISM theory molecule-atom spatial distribution functions are obtained.…”

Section: D Rism Calculationsmentioning

confidence: 99%

Prefusion conformation of SARS-CoV-2 receptor-binding domain favours interactions with human receptor ACE2

Tučs

Bera

et al. 2021

Preprint

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A new coronavirus epidemic COVID-19 caused by Severe Acute Respiratory Syndrome coronavirus (SARS-CoV-2) poses serious threat across continents, leading to the World Health Organization declaration of a Public Health Emergence of International Concern. In order to stop the entry of the virus into human host cell, major therapeutic and vaccine design efforts are now targeting interactions between the SARS-CoV-2 spike (S) glycoprotein and the human cellular membrane receptor angiotensin-converting enzyme, hACE2. By analysing cryo-EM structures of SARS-CoV-2 and SARS-CoV-1, we report here that the homotrimer SARS-CoV-2 S receptor-binding domain (RBD) that bind with hACE2 has expanded in size with a large conformational change of its AA residues relative to SARS-CoV-1 S protein. Protomer with the up-conformational form RBD that only can bind with hACE2 showed higher intermolecular interactions at the interface, with differential distributions and the inclusion of two specific H-bonds in the CoV-2 complex. However, these interactions are resulted in significant reductions in structural rigidity, favouring proteolytic processing of S protein for the fusion of the viral and cellular membrane. Further conformational dynamics analysis of the RBD motions of SARS-CoV-2 and SARS-CoV-1 point to the role in modification in the RBD conformational dynamics and their likely impact on infectivity.

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Hydration and ion association of aqueous choline chloride and chlorocholine chloride

Abstract: Choline hydration occurs predominantly via its hydroxyl group, and weak contact ion pair formation with Cl− is via the onium moiety.

Cited by 27 publications

References 69 publications

Microscopic structural features of water in aqueous–reline mixtures of varying compositions

Microscopic structural features of water in aqueous–reline mixtures of varying compositions

Solvation and Ion‐Pairing Effects of Choline Acetate Electrolyte in Protic and Aprotic Solvents Studied by NMR Titrations

Prefusion conformation of SARS-CoV-2 receptor-binding domain favours interactions with human receptor ACE2

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