ISSN:
1434-193X
Keywords:
Polymerization process
;
Ab initio calculations
;
1,1-Disubstituted cyclopropanes
;
Polymerization enthalpies
;
Transition state
;
Energy barriers
;
Chemistry
;
General Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Ab initio calculations on the initial steps of the polymerization process of 1,1-dicyano-, -difluoro- and -di-methyl-substituted cyclopropanes are presented. Polyme-rization enthalpies determined by model calculations show the thermodynamic feasibility of the process. The reaction mechanism of the first step is further discussed by considering initiation by various species such as Hq, OHq, and CH3q (q = +, 0, -). Transition structures and energy barriers are obtained for all species, allowing discussion of the reaction mechanism and an estimation of the kinetic feasibility. The Hartree-Fock structures at the 6-31+G(d, p) level have been fully optimized and electron correlation has been introduced at the MP2 level for some selected reaction mechanisms.
Type of Medium:
Electronic Resource
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