Table 3. Relative Gibs Free Energy (ΔG) for ASCH3 Protonated at Chosen Sitesa.
| position | ΔG [kcal/mol] |
|---|---|
| N1 | 0.0 |
| N3 | 1.9 |
| N7 | 4.9 |
a
Values were calculated for 298 K and at the MPW1K/6-31++G(d,p)/PCM level.
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.