✦ LIBER ✦
Geometry optimizations of the dioxetane, perepoxide and 1,4-diradicals for the ethylene plus molecular oxygen system: mechanism of photooxygenation of olefins
✍ Scribed by Kizashi Yamaguchi; Satoshi Yabushita; Takayuki Fueno
- Publisher
- Elsevier Science
- Year
- 1981
- Tongue
- English
- Weight
- 529 KB
- Volume
- 78
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
Geometry optimization
of perepoyide, 1.4dlradicals and dioxetane for the ethylene plus molecular oxygen system is performed using the energy gradients of the HI' 4-31G and STO-3G solutions. Perepowde 1s less stable than the singlet (UT) diradical by = 24 kcal/mole at the 4-31G level, incompatlblc v. ith the GVB Ci plus thermochemical estrmatlons. The rotatlonal barrier of the terminal methylene group around the C-C bond IS small.