TITLE:
Heat Capacity and Bond Dissociation Energy Calculations of Some Fluorinated Ethanol’s and its Radicals: CH3-xCH2FxOH, CH3CH2-xFxOH
AUTHORS:
Hebah M. Abdel-Wahab, Joseph W. Bozzelli
KEYWORDS:
Thermo-Chemistry, Enthalpy, Fluorinated Ethanol’s, Thermochemical Properties
JOURNAL NAME:
Open Journal of Physical Chemistry,
Vol.11 No.2,
March
25,
2021
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