DFT and ab initio calculations on two reactions between hydrogen atoms and the fire suppressants 2-H heptafluoropropane and CF3 Br-Reference-Cited by-同舟云学术

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DFT and ab initio calculations on two reactions between hydrogen atoms and the fire suppressants 2-H heptafluoropropane and CF3 Br

Published:2007-03-05 Issue:9 Volume:28 Page:1582-1592
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Lee Edmond P. F.,Dyke John M.,Chow Wan-Ki,Chau Foo-Tim,Mok Daniel K. W.

Funder

Research Committee of the Hong Kong Polytechnic University (HKSAR)

Research Grant Council (RGC) of the Hong Kong Special Administrative Region

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Reference41 articles.

1. Benchmark Calculations of Reaction Energies, Barrier Heights, and Transition-State Geometries for Hydrogen Abstraction from Methanol by a Hydrogen Atom

2. Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical Methods

3. Benchmark Results for Hydrogen Atom Transfer between Carbon Centers and Validation of Electronic Structure Methods for Bond Energies and Barrier Heights

4. The 6-31B(d) Basis Set and the BMC-QCISD and BMC-CCSD Multicoefficient Correlation Methods

5. Development of density functionals for thermochemical kinetics

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2. Theoretical investigation of the cooperative effect of solvent: a case study;Physical Chemistry Chemical Physics;2022

3. Theoretical study on the hydrogen abstraction reactions of CF3CHFCF3 and CF3CF2CHF2 with X atoms (X=F, Cl, and Br);Journal of Fluorine Chemistry;2013-06

4. Rate coefficients of the CF3CHFCF3+ H → CF3CFCF3+ H2reaction at different temperatures calculated by transition state theory withab initioand DFT reaction paths;Journal of Computational Chemistry;2012-11-01

5. A theoretical prediction of thermodynamic properties of chlorine fluorides;Thermochimica Acta;2011-08

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