Self-initiation mechanism in spontaneous thermal polymerization of ethyl and n-butyl acrylate: A theoretical study

Journal of Physical Chemistry A

Volumn 114, Issue 30, 2010, Pages 7975-7983

  Srinivasan, Sriraj ^a   Lee, Myung Won ^b   Grady, Michael C ^c   Soroush, Masoud ^a   Rappe, Andrew M ^b  

^a Drexel University   (United States)

^b UNIVERSITY OF PENNSYLVANIA   (United States)

^c Experimental Station   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

[2 + 2] CYCLOADDITION; ACRYLATE MONOMERS; ALKYL ACRYLATES; BASIS SETS; CYCLOBUTANES; DIELS-ALDER; DIRADICAL INTERMEDIATES; DIRADICALS; ENERGY SURFACE; ETHYL ACRYLATES; FIRST-PRINCIPLES CALCULATION; GENERATION MECHANISM; HYDROGEN ABSTRACTION; INITIATION MECHANISM; LOW ENERGIES; MASS SPECTRA; N-BUTYL ACRYLATE; THEORETICAL STUDY; THERMAL POLYMERIZATIONS; TRANSITION STATE; TRIPLET POTENTIAL;

BUTANE; CARBOXYLATION; CYCLOADDITION; DENSITY FUNCTIONAL THEORY; ELECTROSPRAY IONIZATION; FOURIER TRANSFORMS; HYDROCARBONS; MASS SPECTROMETRY; MONOMERS; OLIGOMERS; POLYMERIZATION; POLYMERS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; WAVELET TRANSFORMS;

ACRYLICS;

EID: 77955107655     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp102772v     Document Type: Article

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