Thermochemical Properties and Bond Dissociation Energies for Fluorinated Methanol, CH3-xFxOH, and Fluorinated Methyl Hydroperoxides, CH3-xFxOOH: Group Additivity.

  title={Thermochemical Properties and Bond Dissociation Energies for Fluorinated Methanol, CH3-xFxOH, and Fluorinated Methyl Hydroperoxides, CH3-xFxOOH: Group Additivity.},
  author={H. Wang and J. Bozzelli},
  journal={The journal of physical chemistry. A},
  volume={120 35},
Oxygenated fluorocarbons are routinely found in sampling of environmental soils and waters as a result of the widespread use of fluoro and chlorofluoro carbons as heat transfer fluids, inert materials, polymers, fire retardants and solvents; the influence of these chemicals on the environment is a growing concern. The thermochemical properties of these species are needed for understanding their stability and reactions in the environment and in thermal process. Structures and thermochemical… Expand
4 Citations
Thermochemistry of Fluorinated Dimethyl and Ethyl Methyl Ethers and Corresponding Radical Species
Standard enthalpies of formation (ΔfH°298), standard entropies (S°(T)), and heat capacities (Cp(T)) are calculated for dimethyl and ethyl methyl fluorinated ethers, both the parent and relatedExpand
Theoretical kinetic analysis and molecular dynamic simulations for exploring the dissociation pathways of CF3OH
Abstract The unimolecular dissociation of trifluoromethanol (CF3OH) had been studied by static and dynamic calculations. The electronic structure calculations and molecular dynamic (MD) simulationsExpand
Speciation of gaseous oxidized mercury molecules relevant to atmospheric and combustion environments
SPECIATION OF GASEOUS OXIDIZED MERCURY MOLECULES RELEVANT TO ATMOSPHERIC AND COMBUSTION ENVIRONMENTS by Francisco J. Guzman Mercury is a pervasive and highly toxic environmental pollutant. MajorExpand


Structures, Intramolecular Rotation Barriers, and Thermodynamic Properties (Enthalpies, Entropies and Heat Capacities) of Chlorinated Methyl Hydroperoxides (CH2ClOOH, CHCl2OOH, and CCl3OOH)
Chlorinated methyl hydroperoxides are important intermediates in the oxidation, combustion, and atmospheric photochemistry of chlorocarbons. The thermochemical property data on these oxy-chlorocarbonExpand
Ab initio and DFT investigation of fluorinated methyl hydroperoxides: Structures, rotational barriers, and thermochemical properties
Abstract Ab initio and density functional theory (DFT) calculations have been performed on CH2FOOH, CHF2OOH, CF3OOH, CF2ClOOH, and CFCl2OOH. Geometries of stable conformers are optimized at theExpand
Thermochemical Properties (ΔfH°(298 K), S°(298 K), Cp(T)) and Bond Dissociation Energies for C1–C4 Normal Hydroperoxides and Peroxy Radicals
Structure and thermochemical properties of the normal hydroperoxides, CnH2n+1OOH (1 ≤ n ≤ 4), and corresponding peroxy radicals, CnH2n+1OO·(1 ≤ n ≤ 4), are determined by density functional M06-2X,Expand
Structures, Rotational Barriers, Thermochemical Properties, and Additivity Groups for 2-Propanol, 2-Chloro-2-propanol and the Corresponding Alkoxy and Hydroxyalkyl Radicals
Structures, internal rotational barriers, and thermochemical properties of 2-propanol, 2-chloro-2-propanol, isopropoxy radical, 1-chloro-1-methylethoxy, 2-hydroxypropyl, and 2-chloro-2-hydroxypropylExpand
Active Thermochemical Tables: Sequential Bond Dissociation Enthalpies of Methane, Ethane, and Methanol and the Related Thermochemistry.
  • B. Ruscic
  • Chemistry, Medicine
  • The journal of physical chemistry. A
  • 2015
The present ATcT results are the most accurate thermochemical values currently available for these species. Expand
Thermochemistry and Kinetic Analysis of the Unimolecular Oxiranyl Radical Dissociation Reaction: A Theoretical Study.
  • H. Wang, J. Bozzelli
  • Chemistry, Medicine
  • Chemphyschem : a European journal of chemical physics and physical chemistry
  • 2016
Kinetic parameters are determined versus pressure and temperature for the unimolecular dissociation pathways of an oxiranyl radical, which include the chemical activation reactions of the ring-opened oxiranic radical relative to the ring -opening barrier. Expand
Thermodynamic Properties ΔHf°298, S°298, and Cp(T) for 2-Fluoro-2-Methylpropane, ΔHf°298 of Fluorinated Ethanes, and Group Additivity for Fluoroalkanes
G2(MP2) composite calculations are performed to obtain thermodynamic properties (ΔHf°298, S°298 and Cp(T)'s of 2-fluoro-2-methylpropane. ΔHf°298 is calculated from the G2(MP2) calculated enthalpy ofExpand
Structures, Rotational Barriers, and Thermochemical Properties of β-Chlorinated Ethyl Hydroperoxides
Structures, internal rotational barriers, and thermochemical properties of 2-chloroethyl hydroperoxide, 2,2-dichloroethyl hydroperoxide, and 2,2,2-trichloroethyl hydroperoxide are computed by abExpand
Ab Initio Study of α-Chlorinated Ethyl Hydroperoxides CH3CH2OOH, CH3CHClOOH, and CH3CCl2OOH: Conformational Analysis, Internal Rotation Barriers, Vibrational Frequencies, and Thermodynamic Properties
Ab initio calculations were performed on CH3CH2OOH, CH3CHClOOH, and CH3CCl2OOH molecules using the Gaussian92 system of programs. Geometries of stable rotational conformers and transition states forExpand
O−O Bond Dissociation Enthalpy in Di(trifluoromethyl) Peroxide (CF3OOCF3) as Determined by Very Low Pressure Pyrolysis. Density Functional Theory Computations on O−O and O−H Bonds in (Fluorinated) Derivatives
The thermal decomposition of di(trifluoromethyl) peroxide (between 575 and 900 K) and di-tert-butyl peroxide (between 425 and 650 K) has been investigated by means of a very low pressure pyrolysisExpand