TY - JOUR
T1 - Geometry optimizations of the dioxetane, perepoxide and 1,4-diradicals for the ethylene plus molecular oxygen system
T2 - mechanism of photooxygenation of olefins
AU - Yamaguchi, Kizashi
AU - Yabushita, Satoshi
AU - Fueno, Takayuki
N1 - Funding Information:
One of the authors (KY) thanks Professor IS. Morokuma and Dr. S. Kato for their kind help and discussions and the Ministry of Education, Japan, for financial support,
PY - 1981/3/15
Y1 - 1981/3/15
N2 - Geometry optimization of perepoxide, 1,4-diradicals and dioxetane for the ethylene plus molecular oxygen system is performed using the energy gradients of the HF 4-31G and STO-3G solutions. Perepoxide is less stable than the singlet (σπ) diradical by ≈24 k cal/mole at the 4-31G level, incompatible with the GVB CI plus thermochemical estimations. The rotational barrier of the terminal methylene group around the C-C bond is small.
AB - Geometry optimization of perepoxide, 1,4-diradicals and dioxetane for the ethylene plus molecular oxygen system is performed using the energy gradients of the HF 4-31G and STO-3G solutions. Perepoxide is less stable than the singlet (σπ) diradical by ≈24 k cal/mole at the 4-31G level, incompatible with the GVB CI plus thermochemical estimations. The rotational barrier of the terminal methylene group around the C-C bond is small.
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U2 - 10.1016/0009-2614(81)85260-8
DO - 10.1016/0009-2614(81)85260-8
M3 - Article
AN - SCOPUS:4243889280
SN - 0009-2614
VL - 78
SP - 572
EP - 577
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 3
ER -