C–H···Se=C

R₁

R₂

B3LYP/6-311++G(3df,2p)

B3LYP-GD3/6-311++G(3df,2p)

d (Å)

φ (˚)

ρ (˚)

E (kJ/mol)

d (Å)

φ (˚)

ρ (˚)

E (kJ/mol)

NH(CH₃)

NH(CH₃)

2.86

89

158

−14.30

2.88

73

146

−27.76

NH(CH₃)

CH₃CH₂

2.89

118

166

−12.16

2.82

113

165

−22.37

CH₃CH₂

CH₃CH₂

2.98

105

162

−9.81

2.89

99

161

−20.45