Table 4. The Most Important Acceptor–Donor Second Order Perturbation Energies (in kcal/mol. E2) for Interactions of CNT and DNTs with CO Molecule. Obtained from NBO Calculations Table 4. The Most Important Acceptor–Donor Second Order Perturbation Energies (in kcal/mol. E2) for Interactions of CNT and DNTs with CO Molecule. Obtained from NBO Calculations Table 4. The Most Important Acceptor–Donor Second Order Perturbation Energies (in kcal/mol. E2) for Interactions of CNT and DNTs with CO Molecule. Obtained from NBO Calculations Table 4. The Most Important Acceptor–Donor Second Order Perturbation Energies (in kcal/mol. E2) for Interactions of CNT and DNTs with CO Molecule. Obtained from NBO Calculations Table 4. The Most Important Acceptor–Donor Second Order Perturbation Energies (in kcal/mol. E2) for Interactions of CNT and DNTs with CO Molecule. Obtained from NBO Calculations Table 4. The Most Important Acceptor–Donor Second Order Perturbation Energies (in kcal/mol. E2) for Interactions of CNT and DNTs with CO Molecule. Obtained from NBO Calculations Table 4. The Most Important Acceptor–Donor Second Order Perturbation Energies (in kcal/mol. E2) for Interactions of CNT and DNTs with CO Molecule. Obtained from NBO Calculations
Complex Donor Acceptor E2 Donor Acceptor E2
CNT-d σ C- C σ* C-O 8.33 LP O σ* C-C 7.77
CNT-p σ C- C σ* C-O 1.31 LP C(CO) σ* C-C 1.87
SCNT-d LP S σ* C-O 1.61 LP C(CO) σ* S-C 0.22
SCNT-p LP S σ* C-O 0.48 LP C(CO) σ* S-C 0.17
NCNT-d σ N- C σ* C-O 8.78 LP O σ* N-C 7.05
NCNT-p LP N σ* C-O 6.08 LP C(CO) σ* N-C 0.75
BCNT-d σ B- C σ* C-O 4.51 σ C-O σ* B-C 0.63
BCNT-p σ B- C σ* C-O 17.11 LP O σ* B- C 11.08