ONIOM

(HF/6-311+G(d,p):AM1)

ONIOM

(B3LYP/6-311+G(d,p):AM1)

α (˚)

Β (˚)

d (Å)

α (˚)

Β (˚)

d (Å)

O₁sp³

O₂sp³

O₃sp²

O₄sp³

O₅sp²

O₆sp³

O₇sp³

O₈sp³

O₉sp³

135.90

161.97

163.20

129.71

169.78

146.94

153.45

161.31

152.61

92.80

109.04

115.00

68.08

120.10

78.67

141.20

112.93

118.67

4.10

2.02

2.09

4.67

2.00

4.84

2.12

2.07

2.06

132.70

163.30

162.10

126.30

162.90

159.30

145.50

171.40

169.50

94.58

108.40

127.00

131.77

117.09

102.15

123.09

111.41

115.23

3.86

1.88

1.91

2.73

1.93

2.86

1.86

1.99

1.93