Table 2 Binding energies (C≡N bond) calculated for various organic nitrile solvents (kJ/mol).

From: Facile one-pot synthesis of CuCN by pulsed laser ablation in nitrile solvents and mechanistic studies using quantum chemical calculations

 

C≡N binding energy (kJ/mol)

Acetonitrile

Propionitrile

Butyronitrile

B3LYP

1167.64

1166.88

1167.51

MP2

1249.62

1250.38

1250.82

CCD

1117.79

1117.78

1118.03

CAM-B3

1172.4

1175.78

1176.43

M062X

1192.31

1191.99

1192.36

  1. *C≡N binding energy (kJ/mol).
  2. *Basis set: 6-311++ G(d,p).
Back to article page