Table 1 Binding energies (C–C bond) calculated for the studied organic nitriles (kJ/mol).

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

Method

Acetonitrile

Propionitrile

Butyronitrile

BEa

BEa

BEb

BEa

BEb

BEc

B3LYP

530.78

516.14

342.55

518.87

381.16

329.45

MP2

611.63

609.42

421.37

612.89

415.04

421.12

CCD

607.63

602.88

378.64

605.71

389.39

375.7

CCSD

510.53

505.1

358.08

507.73

388.31

354.49

CAM-B3

544.46

534.92

356.41

538.49

391.88

345.23

M062X

552.47

542.47

379.86

545.23

410.43

372.75

LC-wPBE

553.16

581.59

365.2

544.86

394.39

355.29

LC-BLYP

576.29

566.59

380.16

571.38

411.78

371.35

M052X

564.94

554.55

376.66

557.84

410.94

368.99

  1. *BEa : C1–C2 Binding energya.
  2. *BEb : C2–C3 (C3–C4) Binding energyb.
  3. *BEc : C3–C2 Binding energyc.
  4. *Basis set: 6-311++ G(d,p).
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