XIX.—The parachor and chemical constitution. Part XVI. Silicon compounds

Sugden, Samuel; Wilkins, Henry

doi:10.1039/jr9310000126

Cited by 7 publications

(5 citation statements)

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“…Using this value in the Kinney equation results in a calculated normal boiling point of 164.0°. The values reported in the literature are 165.3-5.8 (12) and 168.1 (2).…”

Section: Discussionmentioning

confidence: 90%

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Silicate Ester and Related Compounds. Method for Calculating the Boiling Points of Tetraalkoxysilanes and Hexaalkoxydisiloxanes.

Wright¹

1960

J. Chem. Eng. Data

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“…Using this value in the Kinney equation results in a calculated normal boiling point of 164.0°. The values reported in the literature are 165.3-5.8 (12) and 168.1 (2).…”

Section: Discussionmentioning

confidence: 90%

“…Thus, atoms or groups responsible for branching "For methyl orthosilicate, CH3-is 3.88.6 (4). c (12). d (10).…”

Section: Discussionmentioning

confidence: 99%

Silicate Ester and Related Compounds. Method for Calculating the Boiling Points of Tetraalkoxysilanes and Hexaalkoxydisiloxanes.

Wright¹

1960

J. Chem. Eng. Data

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“… Linear fits to the data for density of tetraethylsilane as a function of temperature obtained from Yokoyama et al 64 (blue), Bažant et al 55 (green), Sugden and Wilkins 68 (orange), and Whitmore et al 69 (gray). The linear fit equations and correlation coefficients are show in the insets with the corresponding color code.…”

Section: Methodsmentioning

confidence: 99%

“…However, whenever possible, the original source of the data was sought and reanalyzed if necessary. Therefore, data was also collected from a number of publications focusing on individual molecules or small “families” of organosilicates. ,− When multiple data points for each property/compound pair were available, an average and standard deviation were calculated. In those cases, the uncertainty is reported as twice the standard error of the mean (i.e., with error bars corresponding to ∼95% confidence interval).…”

Section: Methodsmentioning

confidence: 99%

New Force-Field for Organosilicon Molecules in the Liquid Phase

et al. 2021

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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.

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“…Measurements of the surface tension and density of several organic derivatives of silicon have given the values of 27.8 for the atomic parachor of silicon (114, 348).…”

Section: Special Investigations Of Physical Propertiesmentioning

confidence: 99%