Investigations into free radical polymerizations of allyl carbonates—II. An mndo study of hydrogen atom abstraction by hydroxyl radical
✍ Scribed by Asfia Qureshi; Carl H. Schiesser; David H. Solomon
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 302 KB
- Volume
- 32
- Category
- Article
- ISSN
- 0014-3057
No coin nor oath required. For personal study only.
✦ Synopsis
Semi-empirical molecular orbital calculations using the MNDO Hamiltonian were performed for the reaction of hydroxyl radical with diethylene glycol bis (ally1 carbonate) [CR391 (l), methyl ally1 carbonate (4), ethyl ally1 carbonate (S), diallyl carbonate (6), isobutyl ally1 carbonate (7), methoxy ethyl ally1 carbonate (8) and ethoxy ethyl ally1 carbonate (9). In contrast with what has generally been believed to be the preferred site of hydrogen abstraction in (l), and in agreement with our experimental results, hydrogen abstraction from C8 is found to be preferred over abstraction at C3, the allylic position.