Calculations on the Polymerization Process of Some 1,1-Disubstituted Cyclopropanes: I. The Initiation Step

✍ Scribed by Daniel Peeters; Georges Leroy

• Publisher: John Wiley and Sons
• Year: 1998
• Tongue: English
• Weight: 207 KB
• Volume: 1998
• Category: Article
• ISSN: 1434-193X
• DOI: 10.1002/(sici)1099-0690(199807)1998:7<1397::aid-ejoc1397>3.0.co;2-h

✦ Synopsis

Ab initio calculations on the initial steps of the and CH 3 q (q = +, 0, -). Transition structures and energy barriers are obtained for all species, allowing discussion of polymerization process of 1,1-dicyano-, -difluoro-and -dimethyl-substituted cyclopropanes are presented. Polyme-the reaction mechanism and an estimation of the kinetic feasibility. The Hartree-Fock structures at the 6-31+G(d,p) rization enthalpies determined by model calculations show the thermodynamic feasibility of the process. The reaction level have been fully optimized and electron correlation has been introduced at the MP2 level for some selected mechanism of the first step is further discussed by considering initiation by various species such as H q , OH q , reaction mechanisms.