Table 2.
Calculated natural bond orbital (NBO) atomic charges with the B3LYP and MP2 methods in ZnL.
| Atom | B3LYP/6-31G(d,p) | MP2/6-31G(d,p) |
|---|---|---|
| O Zn N C3 C9 C30 |
−0.765 1.268 −0.625 0.432 0.153 −0.270 |
−0.908 1.439 −0.720 0.540 0.272 −0.217 |
Official websites use .gov
A
.gov website belongs to an official
government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you've safely
connected to the .gov website. Share sensitive
information only on official, secure websites.