Table 5.
Global chemical descriptor (eV) of the Studied Structures of NB-Pyrrole at B3LYP/6-311 + G (d,p).
| Structures Parameters |
Parent |
First group |
Second group |
||||
|---|---|---|---|---|---|---|---|
| P | PN2B3 | PN3B2 | PN3B4 | PN2B4 | PN3,4 B2,5 | PN2,5B3,4 | |
| EHUMO | −5.947 | −6.344 | −5.580 | −5.027 | −5.383 | −6.257 | −6.529 |
| ELUMO | −0.084 | −0.284 | −0.013 | −0.292 | −0.698 | −0.091 | −0.894 |
| Eg | 5.862 | 6.059 | 5.567 | 4.734 | 4.684 | 6.165 | 5.635 |
| IP | 5.947 | 6.344 | 5.580 | 5.027 | 5.383 | 6.257 | 6.529 |
| EA | 0.084 | 0.284 | 0.013 | 0.292 | 0.698 | 0.091 | 0.894 |
| X | 3.016 | 3.314 | 2.797 | 2.660 | 3.040 | 3.174 | 3.712 |
| Ƞ | 2.931 | 3.029 | 2.783 | 2.367 | 2.342 | 3.082 | 2.817 |
| S | 0.170 | 0.165 | 0.179 | 0.211 | 0.213 | 0.162 | 0.177 |
| ω | 1.551 | 1.813 | 1.405 | 1.494 | 1.973 | 1.634 | 2.445 |
| N | 0.644 | 0.551 | 0.711 | 0.669 | 0.506 | 0.611 | 0.408 |