A computational study of the thermolysis of β-hydroxy ketones in gas phase and in m-xylene solution

Journal of Physical Organic Chemistry

Volumn 25, Issue 10, 2012, Pages 883-887

  Henao, Diana ^a   Murillo, Juliana ^a,b   Ruiz, Pablo ^a   Quijano, Jairo ^a   Mejía, Bárbara ^a   Castañeda, Lina ^a   Notario, Rafael ^c  

^a UNIVERSIDAD NACIONAL DE COLOMBIA   (Colombia)

^b UNIVERSIDAD ANDRÉS BELLO   (Chile)

^c INSTITUTO DE QUÍMICA FÍSICA ROCASOLANO   (Spain)

Author keywords

hydroxy ketones; density functional theory; M05 2X; NBO; reaction mechanism; thermal decomposition; Wiberg index

Indexed keywords

ACTIVATION PARAMETER; COMPUTATIONAL STUDIES; CONSTANT RATIO; CYCLIC TRANSITIONS; DRIVING FORCES; EXPERIMENTAL VALUES; GASPHASE; M-XYLENE; M05-2X; NBO; ONE-STEP PROCESS; PRIMARY ALCOHOLS; REACTION MECHANISM; SYNCHRONOUS PROCESS; THEORETICAL CALCULATIONS; THERMAL DECOMPOSITION REACTION; TRANSITION STATE; WIBERG BONDS; WIBERG INDEX;

DENSITY FUNCTIONAL THEORY; GASES; ORGANIC COMPOUNDS; PYROLYSIS; RATE CONSTANTS;

KETONES;

EID: 84866353563     PISSN: 08943230     EISSN: 10991395     Source Type: Journal    
DOI: 10.1002/poc.2940     Document Type: Article

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