Jorge, Miguel published the artcileNew Force-Field for Organosilicon Molecules in the Liquid Phase, Recommanded Product: Triethylsilanol, the publication is ACS Physical Chemistry Au (2021), 1(1), 54-69, database is CAplus and MEDLINE.
In this paper, we present a new mol. model that can accurately predict thermodn. liquid state and phase-change properties for organosilicon mols. including several functional groups (alkylsilane, alkoxysilane, siloxane, and silanol). These mols. are of great importance in geol. processes, biol. 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 chem. energy profiles, point charges were calculated from quantum chem. optimizations in a continuum solvent, and Lennard-Jones dispersion/repulsion parameters were fitted to match the d. and enthalpy of vaporization of a small number of selected compounds Extensive validation efforts were carried out, after careful collection and curation of exptl. data for organosilicates. Overall, the model performed quite well for the d., enthalpy of vaporization, dielec. 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
ACS Physical Chemistry Au published new progress about 597-52-4. 597-52-4 belongs to alcohols-buliding-blocks, auxiliary class Aliphatic Chain, name is Triethylsilanol, and the molecular formula is C6H16OSi, Recommanded Product: Triethylsilanol.
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