| |
Previous work on uric acid |
Present workd |
| |
Crystala |
B3LYPb |
B3LYPc |
H2U(vac) |
H2U(aq) |
HU-(aq) |
U2‒(aq) |
| N1-C2 |
1.369 |
1.388 |
1.386 |
1.386 |
1.383 |
1.410 |
1.408 |
| C2-N3 |
1.383 |
1.403 |
1.401 |
1.401 |
1.389 |
1.359 |
1.347 |
| N3-C4 |
1.360 |
1.370 |
1.368 |
1.368 |
1.363 |
1.334 |
1.358 |
| C4-C5 |
1.364 |
1.367 |
1.364 |
1.363 |
1.369 |
1.387 |
1.406 |
| C5-C6 |
1.410 |
1.433 |
1.430 |
1.430 |
1.423 |
1.409 |
1.397 |
| C6-N1 |
1.401 |
1.423 |
1.422 |
1.422 |
1.416 |
1.404 |
1.408 |
| C5-N7 |
1.388 |
1.399e |
1.399 |
1.399 |
1.398 |
1.405 |
1.400 |
| N7-C8 |
1.361 |
1.381 |
1.379 |
1.379 |
1.373 |
1.371 |
1.396 |
| C8-N9 |
1.378 |
1.426 |
1.424 |
1.424 |
1.411 |
1.395 |
1.369 |
| N9-C4 |
1.361 |
1.370 |
1.368 |
1.368 |
1.363 |
1.386 |
1.366 |
| C2-O |
1.237 |
|
1.212 |
1.212 |
1.220 |
1.245 |
1.259 |
| C6-O |
1.246 |
|
1.217 |
1.217 |
1.227 |
1.245 |
1.258 |
| C8-O |
1.252 |
|
1.209 |
1.209 |
1.221 |
1.231 |
1.255 |
aRingertz [29]
bB3LYP/6-31G(d), Chen et al. [30]
cB3LYP/6-311++G(d,p), Allen et al. [31]
dB3LYP/6-311++G(d,p)
emislabeled as C6-N7
|