Zn-MOF |
Funtional |
λmax (nm) |
f |
Assignment |
Active MO |
Cts (%) |
Absorption |
B3LYP |
281 |
1.31 |
π(LOBA)→π*(LOBA) |
H-2→L+2 |
43 |
|
|
|
|
π(LOBA)→π*(LOBA) |
H-3→L+3 |
34 |
|
|
|
|
π(LOBA)→π*(LOBA) |
H→L+3 |
14 |
|
CAM-B3LYP |
248 |
1.04 |
π(LOBA)→π*(LOBA) |
H-3→L+3 |
31 |
|
|
|
|
π(LOBA)→π*(LOBA) |
H-2→L+2 |
28 |
|
|
|
|
π(LOBA)→π*(LOBA) |
H→L+3 |
7 |