Table 4 Natural atomic charges (a.u.) on nitrogen and oxygen nuclei of PCU-lactam, PCU-lactim and PCU-lactone models obtained from NBO analysis [B3LYP/6-311G(d,p)]
Atom | Lactam | Lactim | Lactone |
|---|---|---|---|
N 1 /O 1 | −0.65213 | −0.56236 | −0.58068 |
O 2 | −0.63617 | −0.69693 | −0.59012 |
O 3 | −0.74727 | −0.73899 | −0.73981 |
N 4 | −0.65298 | −0.65717 | −0.60787 |
O 5 | −0.63987 | −0.62519 | −0.65063 |