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 |