NMR diffusion studies of spherical molecules: Tetramethylsilane and buckyballs

Virk, Amninder S.; Torres, Allan M.; Willis, Scott A.; Price, William S.

doi:10.1016/j.molliq.2015.11.029

Cited by 12 publications

(5 citation statements)

References 55 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…3 right and 4 bottom. Diffusion values are referenced with respect the C 6 D 6 solvent moiety, with 1 H chemical shift of 7.25 ppm and a D average value of 2.01x10 -9 m 2 s -1 (-log D of 8.69), in full agreement with previous reported data [25]. With respect the benzene-d6 diffusion reference, TMS chemical shift internal standard reference (0.0 ppm) produce a D average value of 1.89x10 -9 m 2 s -1 (red in Fig.…”

Section: Resultssupporting

confidence: 84%

“…The last opens the venue for a novel wine metabolomics generation for identifying and quantifying relevant discriminant metabolites towards diverse discriminant factors. Furthermore, 2D-DOSY NMR spectra of each 2015-2019 Malbec organic extract present a specific holistic diffusional pattern whereas PDMS and TMS calculated RH values (Table 1) are in full agreement with expected values [25].…”

Section: Resultssupporting

confidence: 74%

“…( 1), considering that the Boltzmann constant (K B ) is 1.38x10 -23 J/K temperature (T) of DOSY-NMR experiments was 298 K in all cases, dynamic viscosity (η) of the organic extract with C 6 D 6 and 2 mM of TMS was 70 centipoise average, in order to obtain R H of PDMS with respect TMS, by referring each diffusion coefficient with respect the C 6 D 6 D average value of 2.01 x 10 -9 m 2 s -1 (-log D= 8.69), that in turn will provide a R H average value of 0.15 nm for deuterated benzene. State of the art reports R H values for TMS and CDCl 3 of respectively 2.05 Å (0.25 nm) and 1.65 Å (0.165 nm) [25]. Finally, Fig.…”

Section: Resultsmentioning

confidence: 85%

See 2 more Smart Citations

Silicone-specific identification of trace polydimethylsiloxanes in wines with 2D-diffusion-ordered nuclear magnetic resonance spectroscopy (DOSY-NMR)

Herbert-Pucheta,

Hernández-Rangel,

Vargas-Díaz

et al. 2023

BIO Web Conf.

View full text Add to dashboard Cite

Present work stresses a novel analytical approach for increasing the specificity of standard NMR approaches for identifying polydimethylsiloxane (PDMS) and further silicone moieties in wines’ organic extracts, by including a second dimension that correlates chemical shifts with diffusion coefficients by means of pulsed-field gradient diffusion ordered spectroscopy (DOSY-NMR). Each silicone source in wines is unambiguously assigned by correlation of both local chemical environments and by a unique diffusion coefficient value, in turn related to a hydrodynamic radius (RH) that can be obtained with respect proper internal standards. Obtained PDMS diffusion coefficient values and hydrodynamic radii in wines’ extracts, in agreement with expected values, present a selectivity and specificity so far not reported, that positions DOSY-NMR spectroscopy as an alternative in oenology for controlling PDMS limits.

show abstract

Section: Resultssupporting

confidence: 84%

Section: Resultssupporting

confidence: 74%

Section: Resultsmentioning

confidence: 85%

See 1 more Smart Citation

Silicone-specific identification of trace polydimethylsiloxanes in wines with 2D-diffusion-ordered nuclear magnetic resonance spectroscopy (DOSY-NMR)

Herbert-Pucheta,

Hernández-Rangel,

Vargas-Díaz

et al. 2023

BIO Web Conf.

View full text Add to dashboard Cite

show abstract

“…The values range between 3.6 × 10 –9 and 4.4 × 10 –9 m 2 /s, with an average value of 4.0 × 10 –9 m 2 /s. 63 , 65 , 125 − 129 After correcting for finite-size effects (see Figure S47 ), our predicted result of 3.8 × 10 –9 m 2 /s compares quite well with the experimental measurements. As for the dielectric constant, experimental values for tetramethysilane (1.921) and tetraethylsilane (2.09) are available.…”

Section: Results and Discussionsupporting

confidence: 81%

New Force-Field for Organosilicon Molecules in the Liquid Phase

et al. 2021

View full text Add to dashboard Cite

In this paper, we present a new molecular model that can accurately predict thermodynamic liquid state and phase-change properties for organosilicon molecules including several functional groups (alkylsilane, alkoxysilane, siloxane, and silanol). These molecules are of great importance in geological processes, biological systems, and material science, yet no force field currently exists that is widely applicable to organosilicates. The model is parametrized according to the recent Polarization-Consistent Approach (PolCA), which allows for polarization effects to be incorporated into a nonpolarizable model through post facto correction terms and is therefore consistent with previous parametrizations of the PolCA force field. Alkyl groups are described by the United-Atom approach, bond and angle parameters were taken from previous literature studies, dihedral parameters were fitted to new quantum chemical energy profiles, point charges were calculated from quantum chemical optimizations in a continuum solvent, and Lennard-Jones dispersion/repulsion parameters were fitted to match the density and enthalpy of vaporization of a small number of selected compounds. Extensive validation efforts were carried out, after careful collection and curation of experimental data for organosilicates. Overall, the model performed quite well for the density, enthalpy of vaporization, dielectric constant, and self-diffusion coefficient, but it slightly overestimated the magnitude of self-solvation free energies. The modular and transferable nature of the PolCA force field allows for further extensions to other types of silicon-containing compounds.

show abstract

“…Deuterated solvents have higher viscosity, and it may change the gelation reversibility significantly and accelerate the gelation. TMS has a pseudospherical structure with methyl groups, and the increasing TMS content may enhance the intermolecular van der Waals interactions and accelerate the gelation. , This may help develop responsive systems for specific analytes with deliberately weak supramolecular interactions.…”

Section: Results and Discussionmentioning

confidence: 99%

Hierarchical Gelation of a Pd₁₂L₂₄ Metal–Organic Cage Regulated by Cholesteryl Groups

et al. 2019

View full text Add to dashboard Cite

The creation of supramolecular assemblies by assembly of structurally simple components via supramolecular interactions provides an opportunity to develop functional materials with hierarchical complexibility. Herein, we report an assembly approach to supramolecular gels based on metal–organic cages with tunable hierarchical structures and properties. A Pd12 L 24 cage (L is cholesteryl-functionalized 3,5-bis(4-pyridyl)benzene) bearing 24 cholesteryl groups is used as a supramolecular building unit and molecular platform for functionalization with tunable functional behaviors. The Pd12 L 24 cage motifs spontaneously self-assemble into gels where orthogonal metal–organic coordination and cholesteryl–cholesteryl interactions are involved in the gelation. The Pd12 L 24 cage exhibits a reversible transition between solution and aggregated gel states in response to temperature. The gelation and the mechanical property are rarely regulated by deuterated solvents and tetramethylsilane. The mechanical property of the gel materials is tunable by varying the content of cholesteryl groups of Pd12 L 24. Functional moieties (e.g., luminescent TPE group) can be introduced on the cage, and the luminescent property changes while the structure is maintained. The Pd12 L 24 gel shows visible anion-responsive behaviors arising from the hierarchical structure.

show abstract

NMR diffusion studies of spherical molecules: Tetramethylsilane and buckyballs

Cited by 12 publications

References 55 publications

Silicone-specific identification of trace polydimethylsiloxanes in wines with 2D-diffusion-ordered nuclear magnetic resonance spectroscopy (DOSY-NMR)

Silicone-specific identification of trace polydimethylsiloxanes in wines with 2D-diffusion-ordered nuclear magnetic resonance spectroscopy (DOSY-NMR)

New Force-Field for Organosilicon Molecules in the Liquid Phase

Hierarchical Gelation of a Pd₁₂L₂₄ Metal–Organic Cage Regulated by Cholesteryl Groups

Contact Info

Product

Resources

About

NMR diffusion studies of spherical molecules: Tetramethylsilane and buckyballs

Cited by 12 publications

References 55 publications

Silicone-specific identification of trace polydimethylsiloxanes in wines with 2D-diffusion-ordered nuclear magnetic resonance spectroscopy (DOSY-NMR)

Silicone-specific identification of trace polydimethylsiloxanes in wines with 2D-diffusion-ordered nuclear magnetic resonance spectroscopy (DOSY-NMR)

New Force-Field for Organosilicon Molecules in the Liquid Phase

Hierarchical Gelation of a Pd12L24 Metal–Organic Cage Regulated by Cholesteryl Groups

Contact Info

Product

Resources

About

Hierarchical Gelation of a Pd₁₂L₂₄ Metal–Organic Cage Regulated by Cholesteryl Groups