Research Article
First Observation of Defined Structural Motifs in the Sulfur-Iodine Thermochemical Cycle and Their Role in Hydrogen Production
Table 7
Comparison of the INS and unscaled calculated frequencies, cm−1. Note: le—left edge; vw—very weak; sp—strong peak; bp—broad peak; re—right edge; h—hump; sh—shoulder; d—doublet; m—medium; w—weak.
| Calculated | Observed INS at 20 K | Additional interpretations | 3w | ∏ | 4w | ∏ | S2 | S6 | S8 | S10 | S11 |
| | | 625 | 5 | 620bp | | | | | | | | 559 | 26 | 542re | | | | 540le | | | 27 | 503le | | | | 462 | 17 | 465 | 13 | 456h | 420re | 420vw | 450re | 450bp | 18 | 429sh | 390 | 6 | 379 | 6 | 408bp | 389le | 388le | 370le | 373bp | 377 | 14 | 343 | 19 | 362 | 28 | 380sp | | 341m | | 325m | 20 | 29 | | | | | | | | 300sp | 309sp | 290sp | 300sp | Optical modes due to specific positions and orientations of the H-bond | | | | | 235sp | | | | | | | | 201 | 15 | 211vw | 195m | 192m | | 188m | | | | | | | | | | | | | | 189 | 30 | 179sh | 177m | 178m | | 175m | | | 31 | | | | 169 | 7 | | 163m | | 159m | 160m | | | | | | 163d | | | | | H3O+ vibrations | | | | | 154d | | | | | 150 | 21 | | | | 144vw | | | 133sh | 22 | | | | | | 101 | 8 | | | 102sp | 126sp | 130sp | 118sp | 117sp | | | | | | | 100d | 100d | | | H3O+ vibrations | | | | | | 92d | 91d | | | | | 88 | 32 | 80sp | 83sp | 81m | | | 33 | | | 59 | 17 | 65sp | 65sp | 62m | | | | | | | | 50sp | 50sp | 50m | | | Not assigned |
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