Table 2. Raman Shift Values in the Spectra of 2-ATP, 3-ATP, and 4-ATP and the Proposed Band Assignment Based on refs (43, 45, 46, 49, 54) and Calculated Vibrational Frequencies and Raman Spectra of the Respective Molecule in the Gas Phase with DFT (Figure S2D–F).
| Raman
shift [cm–1] |
|||
|---|---|---|---|
| 2-ATP | 3-ATP | 4-ATP | assignmenta |
| 1581 | 1600 | 1595 | symm NH2 bend + symm C–C str |
| 1564 | 1575 | 1588 | symm C–C str + symm NH2 bend |
| 1484 | i.p. C–C–H bend + C–S and C–N str | ||
| 1469 | 1436 | i.p. C–C str + i.p. C–H bend | |
| 1313 | 1300 | C–N str + C–C bend | |
| 1290 | 1257 | 1284 | C–N str + C–C bend |
| 1229 | 1203 | 1178 | i.p. C–H bend |
| 1158 | 1166 | i.p. C–H bend | |
| 1092 | asymm NH2 bend + C–S str | ||
| 1076 | C–S str + i.p. C–C–C bend | ||
| 1073 | C–S str + i.p. C–H bend | ||
| 1053 | i.p. C–H bend | ||
| 1033 | i.p. C–H bend + asymm NH2 bend | ||
| 1028 | i.p. C–C–C bend (ring breathing) | ||
| 1002 | i.p. C–C–C bend + C–S str | ||
| 999 | i.p. C–C–C bend (ring breathing) | ||
| 884 | i.p. C–C–C bend + C–N str | ||
| 864 | i.p. C–C–C bend + C–N str | ||
| 810 | i.p. C–C–C bend + C–S str + C–N str (ring breathing) | ||
| 683 | C–C bend + C–S str | ||
| 560 | 633 | i.p. C–C–C bend + C–S str | |
| 532 | i.p. C–C bend + o.o.p. NH2 bend | ||
| 387 | 415 | i.p. C–S bend | |
| 388 | i.p. C–C(S)–C bend + C–S str + C–C(N)–C bend | ||
| 1433 | 1447 | N=N str of dimerization product | |
| 1375 | 1385 | N=N str of dimerization product | |
| 1121 | 1143 | C–N str of dimerization product | |
a
i.p., in plane; o.o.p., out of plane; str, stretching; bend, bending; symm, symmetric; and asymm, asymmetric.