Computational evaluation of radical ring-opening polymerization

Journal of Polymer Science, Part A: Polymer Chemistry

Volumn 45, Issue 13, 2007, Pages 2827-2834

  Ochiai, Bungo ^a   Endo, Takeshi ^a,b  

^a YAMAGATA UNIVERSITY   (Japan)

^b KINKI UNIVERSITY   (Japan)

Author keywords

Calculations; Radical polymerization; Ring opening polymerization; Theory

Indexed keywords

ACTIVATION ANALYSIS; DENSITY FUNCTIONAL THEORY; FREE RADICAL POLYMERIZATION; FREE RADICALS; MONOMERS;

CLEAVING BONDS; INTERNAL ENERGIES; NO-RING-OPENING MONOMERS; SEMI-EMPIRICAL CALCULATIONS;

RING OPENING POLYMERIZATION;

EID: 34547364425     PISSN: 0887624X     EISSN: 10990518     Source Type: Journal    
DOI: 10.1002/pola.22039     Document Type: Article

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47. Although monomer 6 is polymerized via a selective ring-opening fashion by conventional radical polymerization, its atom transfer radical polymerization is accompanied by partial vinyl-type polymerization. See ref. 23.
48. To assess the validities of the geometries optimized by AMI calculations, the ground- and transition-state geometries in the ring-opening processes of a small molecule (9) were optimized by 6-31G*-level Møller-Plesset MP2 calculations. The Δd value is close to that optimized by AM1, and the ΔE value is also close to that calculated by a single-point MP2/6-31G* calculation on the AM1-optimized geometries. These results suggest the agreeable geometries of the transition-state molecules of other monomers. See the supplementary material for detailed data.
49. A dimethyl-substituted derivative of 5, 4, 7-dimethyl-2-methylene-1,3- dioxepane, is also polymerized via selective ring opening in its conventional radical polymerization, whereas its atom transfer radical polymerization is accompanied by vinyl-type polymerization. This fact suggests that the ring-opening ability of the radical produced from 5 is not as high as that of other selective ring-opening monomers such as 1-3, See refs. 24 and 25, respectively.