Effect of fluorination on the partitioning of alcohols

Autor:	Jeffrey J. Potoff, Chloe Luyet, Mohammad Soroush Barhaghi
Rok vydání:	2019
Předmět:	Aqueous solution Materials science Monte Carlo method Biophysics Astrophysics::Solar and Stellar Astrophysics Thermodynamics Physics::Chemical Physics Physical and Theoretical Chemistry Nuclear Experiment Condensed Matter Physics Molecular Biology
Zdroj:	Molecular Physics. 117:3827-3839
ISSN:	1362-3028 0026-8976
Popis:	In order to understand the role of fluorination on the interactions and partitioning of alcohols in aqueous and organic environments, isobaric-isothermal ensemble Monte Carlo simulations are used to determine environmental predictors, such as free energies of hydration and solvation in 1-octanol and n-hexadecane. Calculations are performed with the united-atom Transferable Potentials for Phase Equilibria (TraPPE) force field and compared against available experimental data. TraPPE was found to provide reliable qualitative predictions of trends with respect to the effect of fluorination on partitioning. Investigation of the local solvation environment around the hydroxyl group reveals that fluorination of carbons closest to the hydroxyl group has the greatest effect on solvation free energies for alcohols in water, 1-octanol and n-hexadecane.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c01322da3b41ea687b83881ab07b87f1 https://doi.org/10.1080/00268976.2019.1669837 Zobrazit plný text záznamu