Table 1.
Summary of EIE calculations for deprotonation of p-nitrophenol and of HpPNP
Deprotonation | 15N-EIE | 18O-EIE |
---|---|---|
p-nitrophenol (B3LYP) | 1.0050 | 1.0127 |
p-nitrophenol (experiment) | 1.0023 | 1.0153 |
HpPNP | 1.0002 | 1.0245 |
Summary of EIE calculations for deprotonation of p-nitrophenol and of HpPNP
Deprotonation | 15N-EIE | 18O-EIE |
---|---|---|
p-nitrophenol (B3LYP) | 1.0050 | 1.0127 |
p-nitrophenol (experiment) | 1.0023 | 1.0153 |
HpPNP | 1.0002 | 1.0245 |