Table 6 The second order perturbation energies E (2) (kcal/mol) of the most important charge transfer interactions in the studied compound using B3LYP method
Donor NBO (i) | Acceptor NBO (j) | E (2) kcal/mol |
|---|---|---|
BD (1) S1-C7 | BD*(1) S2-C12 | 7.19 |
BD (1) S2-C11 | BD*(1) S1-C12 | 7.19 |
BD (2) C7-C8 | BD*(2) O3-C35 | 16.53 |
BD (2) C7-C8 | BD*(2) C9-C12 | 13.57 |
BD (2) C9-C12 | BD*(2) C7-C8 | 15.53 |
BD (2) C9-C12 | BD*(2) C10-C11 | 15.53 |
BD (2) C10-C11 | BD*(2) O4-C48 | 16.53 |
BD (2) C10-C11 | BD*(2) C9-C12 | 13.57 |
BD (2) C13-C14 | BD*(2) C16-C18 | 21.16 |
BD (2) C13-C14 | BD*(2) C20-C22 | 20.01 |
BD (2) C16-C18 | BD*(2) C13-C14 | 20.29 |
BD (2) C16-C18 | BD*(2) C20-C22 | 20.10 |
BD (2) C20-C22 | BD*(2) C13-C14 | 20.88 |
BD (2) C20-C22 | BD*(2) C16-C18 | 20.86 |
BD (2) C24-C33 | BD*(2) C25-C27 | 20.01 |
BD (2) C24-C33 | BD*(2) C29-C31 | 21.16 |
BD (2) C25-C27 | BD*(2) C24-C33 | 20.88 |
BD (2) C25-C27 | BD*(2) C29-C31 | 20.86 |
BD (2) C29-C31 | BD*(2) C24-C33 | 20.29 |
BD (2) C29-C31 | BD*(2) C25-C27 | 20.10 |
BD (2) C36-C38 | BD*(2) O3-C35 | 26.57 |
BD (2) C49-C51 | BD*(2) O4-C48 | 26.57 |
LP (2) S1 | BD*(2) C7-C8 | 19.64 |
LP (2) S1 | BD*(2) C9-C12 | 24.25 |
LP (2) S1 | BD*(2) C10-C11 | 19.64 |
LP (2) O3 | BD*(1) C7-C35 | 17.56 |
LP (2) O3 | BD*(1) C35-C36 | 17.01 |
LP (2) O4 | BD*(1) C11-C48 | 17.56 |
LP (2) O4 | BD*(1) C48-C49 | 17.01 |
LP (1) N5 | BD*(2) C36-C38 | 51.63 |
LP (1) N6 | BD*(2) C49-C51 | 51.63 |