Heat Capacity and Bond Dissociation Energy Calculations of Some Fluorinated Ethanol’s and its Radicals: CH3-xCH2FxOH, CH3CH2-xFxOH

Abdel-Wahab, Hebah M. and Bozzelli, Joseph W. (2021) Heat Capacity and Bond Dissociation Energy Calculations of Some Fluorinated Ethanol’s and its Radicals: CH3-xCH2FxOH, CH3CH2-xFxOH. Open Journal of Physical Chemistry, 11 (02). pp. 13-53. ISSN 2162-1969

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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

Item Type: Article
Subjects: Eprint Open STM Press > Chemical Science
Depositing User: Unnamed user with email admin@eprint.openstmpress.com
Date Deposited: 22 May 2023 07:00
Last Modified: 15 Sep 2023 04:09
URI: http://library.go4manusub.com/id/eprint/468

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