| Force constant |
1-(5-(δifluoromethyl)-1H-pyrrol-2-yl) ethanone (δFPE)a |
1-(5-(trifluoromethyl)-1H-pyrrol-2-yl) ethanone (TFPE)a |
| CI |
CII |
CIII |
| f(νC=N)Ring |
6.522 |
6.525 |
6.525 |
6.551 |
| f(νC-C)Ring |
6.438 |
6.437 |
6.437 |
6.458 |
| f(νC-C) |
4.443 |
4.446 |
4.447 |
4.467 |
| f(νC-F) |
5.268 |
5.374 |
5.374 |
5.608 |
| f(νCH3) |
4.919 |
4.918 |
4.918 |
4.920 |
| f(νC=O) |
11.445 |
11.399 |
11.398 |
11.467 |
| f(νN-H) |
6.724 |
6.731 |
6.731 |
6.710 |
| f(νC9-H10) |
4.880 |
4.775 |
4.775 |
|
| f(νC-H)Ring |
5.361 |
5.379 |
5.379 |
5.391 |
| f(δCF2,CF3) |
1.887 |
1.759 |
1.759 |
1.417 |
Units are mdyn Å-1 for stretching and stretching/stretching interaction and mdyn Å rad-2
for angle deformations
aThis work at the B3LYP/6-31G* level of theory |
