Mechanism and kinetics of the n-propyl bromide and OH reaction using integrated ab initio methods and variational transition-state theory

Journal of Molecular Structure: THEOCHEM

Volumn 679, Issue 3, 2004, Pages 207-224

  Rangel, C ^a   Navarrete, M ^a   Corchado, J C ^a   Espinosa Garcia J ^a  

^a UNIVERSITY OF EXTREMADURA   (Spain)

Author keywords

Ab initio integrated methods; Kinetics and mechanism; n Propyl bromide; OH free radical; Tunneling effect; Variational transition state theory

Indexed keywords

1 BROMOPROPANE; BROMINE DERIVATIVE; CARBON; FREE RADICAL; HYDROGEN; HYDROXIDE; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; CHEMICAL REACTION KINETICS; CHEMICAL STRUCTURE; HYDROGEN BOND; MATHEMATICAL COMPUTING; TEMPERATURE;

EID: 3042634109     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2004.04.019     Document Type: Article

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