S. Okovytyy
316
2
+
2
+
2
+
2
+
D
E
D
E
E
E
D
D
(
∆
≠
Fig. 10.18 Geometrical parameters of transition states for in vacuo hydrolysis of oxirane in acidic
environment and corresponding values of activation enthalpies (kJ/mol) calculated at MP2/6311 + + G(d, p) level of theory. (Adopted from [72])
+
∆
Fig. 10.17 Geometrical parameters of transition states for hydrolysis of oxirane in acidic environment and corresponding values of activation enthalpies (kJ/mol) calculated at B3LYP/6311 + + G(d, p) level of theory. (Adopted from [32])
316
2
+
2
+
2
+
2
+
D
E
D
E
E
E
D
D
(
∆
≠
Fig. 10.18 Geometrical parameters of transition states for in vacuo hydrolysis of oxirane in acidic
environment and corresponding values of activation enthalpies (kJ/mol) calculated at MP2/6311 + + G(d, p) level of theory. (Adopted from [72])
+
∆
Fig. 10.17 Geometrical parameters of transition states for hydrolysis of oxirane in acidic environment and corresponding values of activation enthalpies (kJ/mol) calculated at B3LYP/6311 + + G(d, p) level of theory. (Adopted from [32])