TY - JOUR
T1 - Zwitterionic mechanisms for photooxygenation reactions of n-activated c-c double bonds
T2 - full geometry optimizations of the diradical and zwitterionic intermediates by ab initio SCF method
AU - Yamaguchi, Kizashi
AU - Yabushita, Satoshi
AU - Fueno, Takayuki
PY - 1981/3/15
Y1 - 1981/3/15
N2 - Geometry optimizations of perepoxide, 1,4-diradical, zwitterion and dioxetane for the 1,1-diaminoethylene plus singlet molecular oxygen system were performed using the energy gradients of the HF 4-31G and STO-3G solutions. The zwitterion (ZW) is more stable than the perepoxide and σπ-diradical (DR) intermediates (at the 4-31G level), supporting the previous ZW mechanism for photoovygenation reactions of N-activated C-C double bonds.
AB - Geometry optimizations of perepoxide, 1,4-diradical, zwitterion and dioxetane for the 1,1-diaminoethylene plus singlet molecular oxygen system were performed using the energy gradients of the HF 4-31G and STO-3G solutions. The zwitterion (ZW) is more stable than the perepoxide and σπ-diradical (DR) intermediates (at the 4-31G level), supporting the previous ZW mechanism for photoovygenation reactions of N-activated C-C double bonds.
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U2 - 10.1016/0009-2614(81)85259-1
DO - 10.1016/0009-2614(81)85259-1
M3 - Article
AN - SCOPUS:24244439298
SN - 0009-2614
VL - 78
SP - 566
EP - 571
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 3
ER -