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 | |