Ab initio reaction path analysis for the initial hydrogen abstraction from organic acids by hydroxyl radicals

Journal of Physical Chemistry A

Volumn 113, Issue 27, 2009, Pages 7852-7860

  Sun, Wenjie ^a   Yang, Liming ^a   Yu, Liya ^a   Saeys, Mark ^a  

^a NATIONAL UNIVERSITY OF SINGAPORE   (Singapore)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ACID GROUPS; COLLISION FREQUENCY; DOMINANT PATHWAYS; FIRST-PRINCIPLES CALCULATION; HIGH SELECTIVITY; HIGH-PRESSURE LIMITS; HYDROGEN ABSTRACTION; HYDROGEN ATOMS; HYDROXYL RADICALS; INITIAL RATE; NATURAL BOND ORBITAL ANALYSIS; OVERALL RATE; PHOTOCHEMICAL OXIDATION; PRE-REACTIVE COMPLEXES; REACTION PATH ANALYSIS; TRANSITION STATE; VALERIC ACIDS;

ABSTRACTING; BINDING SITES; FATTY ACIDS; HYDROGEN; ORGANIC ACIDS; REACTION RATES; REGRESSION ANALYSIS;

HYDROGEN BONDS;

EID: 67649845877     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp8090792     Document Type: Article

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