Computational investigation of the pyrolysis product selectivity for α-hydroxy phenethyl phenyl ether and phenethyl phenyl ether: Analysis of substituent effects and reactant conformer selection

Journal of Physical Chemistry A

Volumn 117, Issue 15, 2013, Pages 3235-3242

  Beste, Ariana ^a,b   Buchanan III, A C ^b  

^a Oak Ridge National Laboratory   (United States)

^b OAK RIDGE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL INVESTIGATION; ENTROPIC CONTRIBUTIONS; HYDROGEN ABSTRACTION; HYDROGEN ABSTRACTION REACTION; PRODUCT DISTRIBUTIONS; PRODUCT SELECTIVITIES; STEADY-STATE KINETICS; TRANSITION STATE THEORIES;

ABSTRACTING; DENSITY FUNCTIONAL THEORY; HYDROGEN;

RATE CONSTANTS;

EID: 84876878561     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp4015004     Document Type: Article

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