Computational study of cyclohexanone-monomer Co-initiation mechanism in thermal homo-polymerization of methyl acrylate and methyl methacrylate

Journal of Physical Chemistry A

Volumn 116, Issue 22, 2012, Pages 5337-5348

  Liu, Shi ^a   Srinivasan, Sriraj ^b   Grady, Michael C ^c   Soroush, Masoud ^d   Rappe, Andrew M ^a  

^a UNIVERSITY OF PENNSYLVANIA   (United States)

^b ARKEMA INC   (United States)

^c DUPONT COMPANY   (United States)

^d Drexel University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL STUDIES; CYCLOHEXANONES; DIFFERENT MECHANISMS; EXPERIMENTAL STUDIES; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; HARMONIC OSCILLATOR APPROXIMATION; HIGH TEMPERATURE; HYDROGEN TRANSFER; INITIATING POLYMERIZATION; INITIATION MECHANISM; MAYO MECHANISMS; METHYL ACRYLATES; METHYL METHACRYLATES; MONOMER CONVERSIONS; MONORADICALS; PERTURBATION THEORY; SECOND ORDERS; THERMAL POLYMERIZATIONS; TRANSITION STATE THEORIES; TRANSITION-STATE;

ACTIVATION ENERGY; CALCULATIONS; DENSITY FUNCTIONAL THEORY; ESTERS; HOMOPOLYMERIZATION; HYDROGEN; MONOMERS; RATE CONSTANTS; XYLENE;

ACRYLIC MONOMERS;

EID: 84861845125     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp2124394     Document Type: Article

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