S. Okovytyy
312
and ketones. However, all attempts to isolate or even spectroscopically detect oxabicyclobutanes were unsuccessful.
The analysis of the potential energy surface for unimolecular fragmentation of
2-oxabicyclobutane at CASSCF(10,10)/6-31G(d) and UQCISD(Т)/6-31G(d) levels
of theory has shown that reaction may occur through two pathways (see Fig. 10.14)
+
∆
∆ +
≠
∆ +
≠
Fig. 10.13 Geometrical parameters of transition states for neutral hydrolysis of oxiranes and corresponding values of activation enthalpies (kJ/mol) calculated at B3LYP/6-311 + + G(d, p) level of
theory. (Adapted from [53])
312
and ketones. However, all attempts to isolate or even spectroscopically detect oxabicyclobutanes were unsuccessful.
The analysis of the potential energy surface for unimolecular fragmentation of
2-oxabicyclobutane at CASSCF(10,10)/6-31G(d) and UQCISD(Т)/6-31G(d) levels
of theory has shown that reaction may occur through two pathways (see Fig. 10.14)
+
∆
∆ +
≠
∆ +
≠
Fig. 10.13 Geometrical parameters of transition states for neutral hydrolysis of oxiranes and corresponding values of activation enthalpies (kJ/mol) calculated at B3LYP/6-311 + + G(d, p) level of
theory. (Adapted from [53])