A DFT study on the C-H bond dissociation enthalpies of haloalkanes: Correlation between the bond dissociation enthalpies and activation energies for hydrogen abstraction

Journal of Physical Chemistry A

Volumn 104, Issue 40, 2000, Pages 9244-9249

  Chandra, Asit K ^a   Uchimaru, Tadafumi ^a  

^a NATL INST OF MAT AND CHEM RES   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; CALCULATIONS; DISSOCIATION; ETHANE; FREE RADICALS; HYDROGEN BONDS; METHANE; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; PROBABILITY DENSITY FUNCTION; RATE CONSTANTS;

BOND DISSOCIATION ENTHALPIES; HALOALKANES; HALOETHANES; HALOMETHANES; HYDROGEN ABSTRACTION;

PARAFFINS;

EID: 0034299430     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp001815x     Document Type: Article

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