Abstract
Structures and thermochemical properties of these species were determined by the gaussian M-062x/6-31 + g (d, p) calculation enthalpies of formation for 19 fluorinated ethanol and some radicals were calculated with a popular Ab initio and density functional theory methods: The gaussian M-062x/6-31 + g (d, p) via several series of isodesmic reactions. Entropies (S298°K in Cal·Mol-1 K-1) were estimated using the M-062x/6-31 + g (d, p) computed frequencies and geometries. Contributions of entropy, S298°K, and heat capacities, Cp(T) due to vibration, translation, and external rotation of the molecules were calculated based on the vibration frequencies and structures obtained from the M-062x/6-31 + g (d, p) Density Functional Method. Potential barriers are calculated using M-062x/6-31 + g (d, p) density functional method and are used to calculate rotor contributions to entropy and heat capacity using integration over energy levels of rotational potential. Rotational barriers were determined and hindered internal rotational contributions for S298° - 1500°K, and Cp (T) were calculated using the rigid rotor harmonic oscillator approximation, with direct integration over energy levels of the intramolecular rotation potential energy curves. Thermochemical properties of fluorinated alcohols are needed for understanding their stability and reactions in the environment and in thermal process
Highlights
Fluorinated hydrocarbons are used as refrigerants, in polymers, heat exchange fluids, and as solvents
Structures and thermochemical properties of these species were determined by the gaussian M-062x/6-31 + g (d, p) calculation enthalpies of formation for 19 fluorinated ethanol and some radicals were calculated with a popular Ab initio and density functional theory methods: The gaussian M-062x/6-31 + g (d, p) via several series of isodesmic reactions
Contributions of entropy, S298 ̊K, and heat capacities, Cp(T) due to vibration, translation, and external rotation of the molecules were calculated based on the vibration frequencies and structures obtained from the M-062x/6-31 + g (d, p) Density Functional Method
Summary
Fluorinated hydrocarbons are used as refrigerants, in polymers, heat exchange fluids, and as solvents. They are present in the atmosphere, lithosphere, and hy-. Because of their less adverse effects on the stratospheric ozone layer, they are used in place of greenhouse gases [1]. Fluorinated hydrocarbons exist as compounds ranging from pure to oxidized intermediates resulting from oxidation in the environment. In order to study their reactivity in biological systems, lifetimes, and in the environment, it’s critical to understand the chemical and thermodynamic properties of fluorocarbons and their breakdown intermediates
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